NP-MRD: Showing NP-Card for Dioctyl sulfosuccinate (NP0002871)

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Record Information

Version

1.0

Created at

2020-11-23 19:42:28 UTC

Updated at

2021-08-12 19:52:23 UTC

NP-MRD ID

NP0002871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dioctyl sulfosuccinate

Provided By

BMRB

Description

1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid is also known as docusate hydrogen. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

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M  END

NP0002871
     RDKit          3D

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M  END


     RDKit          2D

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   -1.0199   -5.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -3.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -5.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7814    5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7145    2.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8950    4.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674    1.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    4.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4872    3.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203    0.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    0.5022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    2.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8680   -0.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234   -1.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456   -3.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398   -1.1892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592   -3.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5836   -6.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
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 23 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  1
  1 29  1  1
  1 30  1  0
  1 31  1  0
  2 32  1  1
  2 33  1  0
  3 34  1  1
  3 35  1  0
  4 36  1  1
  4 37  1  0
  5 38  1  1
  6 39  1  6
  6 40  1  0
  7 41  1  1
  7 42  1  0
  7 43  1  0
  8 44  1  1
  8 45  1  0
 12 46  1  1
 12 47  1  0
 13 48  1  1
 17 49  1  1
 17 50  1  0
 18 51  1  1
 19 52  1  6
 19 53  1  0
 20 54  1  6
 20 55  1  0
 20 56  1  0
 21 57  1  6
 21 58  1  0
 22 59  1  1
 22 60  1  0
 23 61  1  6
 23 62  1  0
 24 63  1  6
 24 64  1  0
 24 65  1  0
 28 66  1  0
M  END
> <DATABASE_ID>
NP0002871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

> <INCHI_KEY>
HNSDLXPSAYFUHK-UHFFFAOYSA-N

> <FORMULA>
C20H38O7S

> <MOLECULAR_WEIGHT>
422.577

> <EXACT_MASS>
422.23382426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.81681449387095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
5.238073508666665

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7477153828297398

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867863301885317

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
107.35139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DOSS

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002871
     RDKit          3D

 66 65  0  0  0  0  0  0  0  0999 V2000
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   -0.7858   -2.2991   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 13 25  1  0
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  2 33  1  0
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 24 65  1  0
 28 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.279  -8.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.914 -13.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.639 -12.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.996  -9.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.200  -8.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.435 -13.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.529 -11.471   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.106 -10.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.325 -12.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.790  -8.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.846 -13.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.078 -11.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.379  -9.549   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.256 -12.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.899  -9.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.736 -12.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.557 -10.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.968 -10.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.667 -11.899   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.338  -8.695   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.297 -13.393   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.422  -9.706   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.432  -8.966   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.297  -7.841   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.489 -10.617   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.147 -11.471   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      11.927  -9.336   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   16                                                       
CONECT    8    4   17                                                       
CONECT    9    5   11                                                       
CONECT   10    6   12                                                       
CONECT   11    9   16                                                       
CONECT   12   10   17                                                       
CONECT   13   18   19                                                       
CONECT   14   16   26                                                       
CONECT   15   17   27                                                       
CONECT   16    7   11   14                                                  
CONECT   17    8   12   15                                                  
CONECT   18   13   20   28                                                  
CONECT   19   13   21   26                                                  
CONECT   20   18   22   27                                                  
CONECT   21   19                                                            
CONECT   22   20                                                            
CONECT   23   28                                                            
CONECT   24   28                                                            
CONECT   25   28                                                            
CONECT   26   14   19                                                       
CONECT   27   15   20                                                       
CONECT   28   18   23   24   25                                             
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    NP0002871
HETATM    1  C1  UNL     1       7.270   2.554  -0.796  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.144   2.081  -1.704  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.269   0.599  -1.858  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.162  -0.090  -0.567  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.800   0.179   0.129  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.912  -0.560   1.413  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.818  -0.454   2.398  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.793  -0.218  -0.866  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.454  -0.210  -0.681  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.544  -0.982  -0.045  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.972  -2.006   0.530  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.093  -0.703   0.017  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.635  -1.828   0.702  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.131  -1.448   0.758  1.00  0.00           C  
HETATM   15  O3  UNL     1      -2.902  -2.226   0.163  1.00  0.00           O  
HETATM   16  O4  UNL     1      -2.525  -0.349   1.413  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.769   0.187   1.577  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.390   0.807   0.395  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.466   1.936  -0.142  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.060   2.594  -1.344  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.855  -0.061  -0.675  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.893  -1.062  -0.345  1.00  0.00           C  
HETATM   23  C19 UNL     1      -7.214  -0.526   0.020  1.00  0.00           C  
HETATM   24  C20 UNL     1      -7.383   0.320   1.212  1.00  0.00           C  
HETATM   25  S1  UNL     1      -0.534  -3.376  -0.116  1.00  0.00           S  
HETATM   26  O5  UNL     1      -1.669  -4.277   0.394  1.00  0.00           O  
HETATM   27  O6  UNL     1       0.708  -4.158   0.141  1.00  0.00           O  
HETATM   28  O7  UNL     1      -0.831  -3.234  -1.769  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.988   1.758  -0.579  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.828   3.405  -1.241  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.771   2.877   0.160  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.363   2.530  -2.715  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.168   2.408  -1.361  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.327   0.426  -2.304  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.567   0.202  -2.605  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.980   0.120   0.150  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.233  -1.203  -0.757  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.723   1.290   0.278  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.863  -0.216   1.912  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.072  -1.637   1.140  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.949   0.167   2.103  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.230  -0.053   3.391  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.464  -1.464   2.685  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.176  -1.192  -1.322  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.957   0.490  -1.764  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.080   0.236   0.597  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.300  -0.515  -1.004  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.391  -1.963   1.767  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.675   0.938   2.441  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.478  -0.573   2.061  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.249   1.455   0.819  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.482   1.514  -0.408  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.317   2.609   0.722  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.657   3.648  -1.373  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.157   2.660  -1.291  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.683   2.126  -2.277  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.054  -0.548  -1.301  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.313   0.632  -1.532  1.00  0.00           H  
HETATM   59  H31 UNL     1      -6.063  -1.771  -1.222  1.00  0.00           H  
HETATM   60  H32 UNL     1      -5.492  -1.735   0.492  1.00  0.00           H  
HETATM   61  H33 UNL     1      -7.609   0.016  -0.904  1.00  0.00           H  
HETATM   62  H34 UNL     1      -7.934  -1.400   0.124  1.00  0.00           H  
HETATM   63  H35 UNL     1      -7.503   1.397   0.949  1.00  0.00           H  
HETATM   64  H36 UNL     1      -8.429   0.070   1.635  1.00  0.00           H  
HETATM   65  H37 UNL     1      -6.687   0.109   2.023  1.00  0.00           H  
HETATM   66  H38 UNL     1      -0.786  -2.299  -2.064  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6    8   38
CONECT    6    7   39   40
CONECT    7   41   42   43
CONECT    8    9   44   45
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   46   47
CONECT   13   14   25   48
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   49   50
CONECT   18   19   21   51
CONECT   19   20   52   53
CONECT   20   54   55   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   61   62
CONECT   24   63   64   65
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   66
END

NP0002871
     RDKit          3D

66 65  0  0  0  0  0  0  0  0999 V2000
    7.2698    2.5539   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    2.0814   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    0.5987   -1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617   -0.0902   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    0.1793    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116   -0.5599    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -0.4536    2.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -0.2181   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.2099   -0.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5440   -0.9823   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -2.0062    0.5301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0925   -0.7031    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.8276    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.4483    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -2.2257    0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -0.3489    1.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.1871    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    0.8071    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658    1.9363   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    2.5941   -1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.0615   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -1.0625   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2137   -0.5260    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3835    0.3195    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341   -3.3760   -0.1158 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6686   -4.2769    0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -4.1578    0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -3.2338   -1.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9880    1.7585   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    3.4047   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707    2.8774    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    2.5296   -2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1681    2.4083   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3265    0.4261   -2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665    0.2016   -2.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803    0.1200    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327   -1.2025   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    1.2897    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633   -0.2165    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723   -1.6370    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.1672    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.0533    3.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.4639    2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.1921   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.4898   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.2357    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -0.5146   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906   -1.9630    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.9379    2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783   -0.5731    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490    1.4547    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    1.5135   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    2.6094    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565    3.6478   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    2.6596   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    2.1255   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -0.5478   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131    0.6316   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -1.7713   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -1.7347    0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6092    0.0157   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9337   -1.4001    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5032    1.3974    0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4289    0.0698    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    0.1086    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -2.2991   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 24 65  1  0
 28 66  1  0
M  END

View in JSmol

Synonyms

Value	Source
Docusate hydrogen	Kegg
Docusic acid hydrogen	Generator
1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate	Generator
1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulphonate	Generator
1,4-Bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulphonic acid	Generator
1,4-Bis(2-ethylhexyl) sulfosuccinic acid	Generator, HMDB
1,4-Bis(2-ethylhexyl) sulphosuccinate	Generator, HMDB
1,4-Bis(2-ethylhexyl) sulphosuccinic acid	Generator, HMDB
Aerosol ot	MeSH
DEH na SS	MeSH
Dioctyl sulfosuccinate, sodium	MeSH
Dioctyl sulfosuccinic acid, ammonium salt	MeSH
Dioctyl sulfosuccinic acid, barium salt	MeSH
Dioctylsulphosuccinate, sodium	MeSH
Docusate	MeSH
Docusate potassium	MeSH
Sodium bis(2-ethylhexyl)sulfosuccinate	MeSH
Sodium dioctylsulphosuccinate	MeSH
DOSS	MeSH
Dioctyl sulfosuccinic acid	MeSH
Dioctyl sulfosuccinic acid, calcium salt	MeSH
Sulfosuccinates, dioctyl	MeSH
Diethylhexyl sodium sulfosuccinate	MeSH
DEH-na-SS	MeSH
Dioctyl sulfosuccinate	MeSH
Dioctyl sulfosuccinates	MeSH
Dioctyl sulfosuccinic acid, sodium salt	MeSH
Docusate calcium	MeSH
Sodium sulfosuccinate, diethylhexyl	MeSH
Sulfosuccinate, diethylhexyl sodium	MeSH
Sulfosuccinate, dioctyl	MeSH
Sulfosuccinic acid bis(2-ethylhexyl) ester	MeSH
Colace	MeSH
Dioctyl sulfosuccinic acid, magnesium salt	MeSH
Dioctyl sulfosuccinic acid, potassium salt	MeSH
Dioctylsulfosuccinate	MeSH
Docusate sodium	MeSH
Sodium dioctyl sulfosuccinate	MeSH
DOCUSic acid	Generator

Chemical Formula

C₂₀H₃₈O₇S

Average Mass

422.5770 Da

Monoisotopic Mass

422.23382 Da

IUPAC Name

1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid

Traditional Name

DOSS

CAS Registry Number

Not Available

SMILES

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O

InChI Identifier

InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

InChI Key

HNSDLXPSAYFUHK-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Carboxylic acid ester
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkanesulfonic acid (CHEBI:534 )
succinate ester (CHEBI:534 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.48	ALOGPS
logP	5.24	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-0.75	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	107.35 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB009806

KNApSAcK ID

Not Available

Chemspider ID

10862

KEGG Compound ID

C07874

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]

Showing NP-Card for Dioctyl sulfosuccinate (NP0002871)

MOL for NP0002871 (Dioctyl sulfosuccinate)

3D MOL for NP0002871 (Dioctyl sulfosuccinate)

3D SDF for NP0002871 (Dioctyl sulfosuccinate)

3D-SDF for NP0002871 (Dioctyl sulfosuccinate)

PDB for NP0002871 (Dioctyl sulfosuccinate)

3D PDB for NP0002871 (Dioctyl sulfosuccinate)

SMILES for NP0002871 (Dioctyl sulfosuccinate)

INCHI for NP0002871 (Dioctyl sulfosuccinate)

Structure for NP0002871 (Dioctyl sulfosuccinate)

3D Structure for NP0002871 (Dioctyl sulfosuccinate)