NP-MRD: Showing NP-Card for (2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid (NP0223350)

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Record Information

Version

2.0

Created at

2022-09-06 01:25:11 UTC

Updated at

2022-09-06 01:25:11 UTC

NP-MRD ID

NP0223350

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid

Description

[(2,3,5,6,7,15-Hexachloropentadec-14-en-4-yl)oxy]sulfonic acid belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). (2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid is found in Mytilus galloprovincialis. [(2,3,5,6,7,15-Hexachloropentadec-14-en-4-yl)oxy]sulfonic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523192D          

 26 25  0  0  0  0            999 V2000
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
M  END

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -5.7837    0.5299   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8617   -0.3807   -0.5680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5060    0.3956    0.8744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   -0.9921   -0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9391   -1.9246   -1.5618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.0370    0.3535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1755    0.6003    1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    2.2603    1.5128 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.6804    2.7203    1.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818    2.7849    2.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    2.9235    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -0.3800    0.6528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0693   -1.7343    1.7580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.2639   -0.3562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2764   -1.1444   -1.8608 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.5996    0.2132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6741    0.4179    1.5763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -2.0103    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -2.3223    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -1.8600    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.4170    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -0.3191   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.1269   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    1.2380   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553    1.9293   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5831    2.0553   -2.5786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    0.7808   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3108    0.1277   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2824    1.5223   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694   -1.2704   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -1.6664    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    0.8878   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825    3.8915    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    0.5487    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    0.8519   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.1879   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -2.6847    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097   -2.3970   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214   -3.4566    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -1.9866    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.2167   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -2.4050    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190   -0.0708    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.2505   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.6939   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -0.9014    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.5799    0.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    1.6744   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5586    0.7454   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373    2.4056   -2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8 11  1  0
  8  9  2  0
  8 10  2  0
  6 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  4 31  1  1
  6 32  1  6
 11 33  1  0
 12 34  1  1
 14 35  1  6
 16 36  1  6
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END


  Mrv1533004161523192D          

 26 25  0  0  0  0            999 V2000
    2.8066    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    1.6204    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092    3.2704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0223350

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)C(Cl)C(Cl)CCCCCCC=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C15H24Cl6O4S/c1-10(17)12(19)15(25-26(22,23)24)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15H,2-6,8H2,1H3,(H,22,23,24)

> <INCHI_KEY>
MRHBLGIXICCSSZ-UHFFFAOYSA-N

> <FORMULA>
C15H24Cl6O4S

> <MOLECULAR_WEIGHT>
513.11

> <EXACT_MASS>
509.9526466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
47.905945984025834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxy]sulfonic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
7.134220174333332

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4424786307999726

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
109.46369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.239   3.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.573   3.795   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       7.906   3.025   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       5.239   6.105   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.906   7.645   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       6.573   8.415   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       5.803   7.081   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.239   9.185   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.343   9.748   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       9.240   3.795   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      10.574   7.645   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      11.907   3.795   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.577   5.335   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      23.910   6.105   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

View in JSmol

Synonyms

Value	Source
[(2,3,5,6,7,15-Hexachloropentadec-14-en-4-yl)oxy]sulfonate	Generator
[(2,3,5,6,7,15-Hexachloropentadec-14-en-4-yl)oxy]sulphonate	Generator
[(2,3,5,6,7,15-Hexachloropentadec-14-en-4-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₁₅H₂₄Cl₆O₄S

Average Mass

513.1100 Da

Monoisotopic Mass

509.95265 Da

IUPAC Name

[(2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxy]sulfonic acid

Traditional Name

(2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)C(Cl)C(Cl)CCCCCCC=CCl

InChI Identifier

InChI=1S/C15H24Cl6O4S/c1-10(17)12(19)15(25-26(22,23)24)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15H,2-6,8H2,1H3,(H,22,23,24)

InChI Key

MRHBLGIXICCSSZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mytilus galloprovincialis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Vinyl chloride
Vinyl halide
Haloalkene
Chloroalkene
Organic oxide
Organic oxygen compound
Organooxygen compound
Organochloride
Alkyl chloride
Hydrocarbon derivative
Alkyl halide
Organohalogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	4.06	ALOGPS
logP	7.13	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	109.46 m³·mol⁻¹	ChemAxon
Polarizability	47.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85123519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid (NP0223350)

MOL for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

3D MOL for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

3D SDF for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

3D-SDF for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

PDB for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

3D PDB for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

SMILES for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

INCHI for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

Structure for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)

3D Structure for NP0223350 ((2,3,5,6,7,15-hexachloropentadec-14-en-4-yl)oxysulfonic acid)