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Showing NP-Card for 4-Morpholineethanesulfonic acid (NP0002314)

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Record Information
Version2.0
Created at2020-11-13 22:39:44 UTC
Updated at2021-08-12 19:50:50 UTC
NP-MRD IDNP0002314
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Morpholineethanesulfonic acid
Provided ByBMRBBMRB logo
Description2-(N-Morpholino)-ethanesulfonic acid, also known as 2-(N-morpholino)aethansulfonsaeure or 4-morpholineethanesulphonate, belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. 4-Morpholineethanesulfonic acid was first documented in 2021 (PMID: 34124025). Based on a literature review a small amount of articles have been published on 2-(N-Morpholino)-ethanesulfonic acid (PMID: 33965044) (PMID: 33810641) (PMID: 33789155).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002314 (4-Morpholineethanesulfonic acid)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6580   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.2409    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8096    1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    0.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -1.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    1.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -2.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -2.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -2.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  5 14  1  1
  5 15  1  0
  6 16  1  1
  6 17  1  0
  8 18  1  1
  8 19  1  0
  9 20  1  1
  9 21  1  0
 11 22  1  1
 11 23  1  0
 12 24  1  1
 12 25  1  0
M  END
Download

3D MOL for NP0002314 (4-Morpholineethanesulfonic acid)

NP0002314
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.4397    1.4117    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.5691    0.6128 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8160   -0.8633    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.0456    2.1662 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8864    0.6721   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.2358    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -0.1280   -0.7708 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0658    1.0505   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.8128    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -0.2589    1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -1.4357    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.3513   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.7177   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.2998   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -1.2763    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.0325    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.0541   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.7515    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    1.6101   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    1.7063    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    0.6779   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -1.7594    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -2.2185    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -2.1843   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -1.5919   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
M  CHG  2   4  -1   7   1
M  END
Download

3D SDF for NP0002314 (4-Morpholineethanesulfonic acid)


     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6580   -1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338   -0.2409    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8096    1.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2319   -0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    0.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115    1.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450   -1.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    1.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -2.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -2.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -2.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068   -1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    2.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  1
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  4 13  1  0
  5 14  1  1
  5 15  1  0
  6 16  1  1
  6 17  1  0
  8 18  1  1
  8 19  1  0
  9 20  1  1
  9 21  1  0
 11 22  1  1
 11 23  1  0
 12 24  1  1
 12 25  1  0
M  END
> <DATABASE_ID>
NP0002314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]S(=O)(=O)CC[NH+]1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)

> <INCHI_KEY>
SXGZJKUKBWWHRA-UHFFFAOYSA-N

> <FORMULA>
C6H13NO4S

> <MOLECULAR_WEIGHT>
195.237

> <EXACT_MASS>
195.056528599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.6667576923513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-2.485973910914979

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5187937803675098

> <JCHEM_PKA_STRONGEST_BASIC>
6.510821105190105

> <JCHEM_POLAR_SURFACE_AREA>
70.86999999999999

> <JCHEM_REFRACTIVITY>
53.644100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-sulfonatoethyl)morpholin-4-ium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002314 (4-Morpholineethanesulfonic acid)

NP0002314
     RDKit          3D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.4397    1.4117    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    0.5691    0.6128 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8160   -0.8633    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    1.0456    2.1662 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8864    0.6721   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.2358    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -0.1280   -0.7708 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0658    1.0505   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650    0.8128    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -0.2589    1.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -1.4357    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789   -1.3513   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    1.7177   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    0.2998   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -1.2763    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.0325    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -0.0541   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941    1.7515    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    1.6101   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4528    1.7063    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1796    0.6779   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -1.7594    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -2.2185    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -2.1843   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -1.5919   -1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  7  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
M  CHG  2   4  -1   7   1
M  END
Download

PDB for NP0002314 (4-Morpholineethanesulfonic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O-1
HETATM    2  S   UNK     0       0.000   6.160   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -1.540   6.160   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+1
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for NP0002314 (4-Morpholineethanesulfonic acid)

COMPND    NP0002314
HETATM    1  O1  UNL     1       4.440   1.412   0.075  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.335   0.569   0.613  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.816  -0.863   0.636  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.921   1.046   2.166  1.00  0.00           O1-
HETATM    5  C1  UNL     1       1.886   0.672  -0.441  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.818  -0.236   0.103  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.335  -0.128  -0.771  1.00  0.00           N1+
HETATM    8  C3  UNL     1      -1.066   1.051  -0.463  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.265   0.813   0.426  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.020  -0.259   1.276  1.00  0.00           O  
HETATM   11  C5  UNL     1      -1.937  -1.436   0.565  1.00  0.00           C  
HETATM   12  C6  UNL     1      -1.079  -1.351  -0.662  1.00  0.00           C  
HETATM   13  H1  UNL     1       1.571   1.718  -0.471  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.175   0.300  -1.443  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.184  -1.276   0.095  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.492   0.033   1.117  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.030  -0.054  -1.787  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.394   1.752   0.076  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.370   1.610  -1.397  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.453   1.706   1.060  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.180   0.678  -0.190  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.978  -1.759   0.314  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.571  -2.218   1.291  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.318  -2.184  -0.587  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.642  -1.592  -1.604  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   12   17
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   24   25
END
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SMILES for NP0002314 (4-Morpholineethanesulfonic acid)

[O-]S(=O)(=O)CC[NH+]1CCOCC1
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INCHI for NP0002314 (4-Morpholineethanesulfonic acid)

InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
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Synonyms
ValueSource
2-(4-Morpholinyl)ethanesulfonic acidChEBI
2-(Morpholin-4-yl)ethanesulfonic acidChEBI
2-(N-Morpholino)aethansulfonsaeureChEBI
2-(N-Morpholino)ethansulfonsaeureChEBI
2-Morpholinoethanesulphonic acidChEBI
4-Morpholineethanesulfonic acidChEBI
4-Morpholinethanesulfonic acidChEBI
MESChEBI
2-(4-Morpholinyl)ethanesulfonateGenerator
2-(4-Morpholinyl)ethanesulphonateGenerator
2-(4-Morpholinyl)ethanesulphonic acidGenerator
2-(Morpholin-4-yl)ethanesulfonateGenerator
2-(Morpholin-4-yl)ethanesulphonateGenerator
2-(Morpholin-4-yl)ethanesulphonic acidGenerator
2-(N-Morpholino)aethansulphonsaeureGenerator
2-(N-Morpholino)ethansulphonsaeureGenerator
2-MorpholinoethanesulfonateGenerator
2-Morpholinoethanesulfonic acidGenerator
2-MorpholinoethanesulphonateGenerator
4-MorpholineethanesulfonateGenerator
4-MorpholineethanesulphonateGenerator
4-Morpholineethanesulphonic acidGenerator
4-MorpholinethanesulfonateGenerator
4-MorpholinethanesulphonateGenerator
4-Morpholinethanesulphonic acidGenerator
2-(N-Morpholino)-ethanesulfonateGenerator
2-(N-Morpholino)-ethanesulphonateGenerator
2-(N-Morpholino)-ethanesulphonic acidGenerator
2-(N-Morpholino)ethanesulfonateHMDB
2-(N-Morpholino)ethanesulphonateHMDB
2-(N-Morpholino)ethanesulphonic acidHMDB
2-(N-Morpholino)ethanesulfonic acid, sodium saltHMDB
2-(N-Morpholino)ethanesulfonic acidHMDB
MES compoundHMDB
Chemical FormulaC6H13NO4S
Average Mass195.2370 Da
Monoisotopic Mass195.05653 Da
IUPAC Name4-(2-sulfonatoethyl)morpholin-4-ium
Traditional Name4-(2-sulfonatoethyl)morpholin-4-ium
CAS Registry NumberNot Available
SMILES
[O-]S(=O)(=O)CC[NH+]1CCOCC1
InChI Identifier
InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
InChI KeySXGZJKUKBWWHRA-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxazinanes
Sub ClassMorpholines
Direct ParentMorpholines
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.87ALOGPS
logP-2.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-1.5ChemAxon
pKa (Strongest Basic)6.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area70.87 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.64 m³·mol⁻¹ChemAxon
Polarizability18.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0246678
DrugBank IDDB03814
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID70541
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMES_(buffer)
METLIN IDNot Available
PubChem Compound78165
PDB IDNot Available
ChEBI ID39005
Good Scents IDNot Available
References
General References
  1. Guez JS, Vassaux A, Larroche C, Jacques P, Coutte F: New Continuous Process for the Production of Lipopeptide Biosurfactants in Foam Overflowing Bioreactor. Front Bioeng Biotechnol. 2021 May 28;9:678469. doi: 10.3389/fbioe.2021.678469. eCollection 2021. [PubMed:34124025 ]
  2. Pinheiro KMP, Duarte LM, Duarte-Junior GF, Coltro WKT: Chip-based separation of organic and inorganic anions and multivariate analysis of wines according to grape varieties. Talanta. 2021 Aug 15;231:122381. doi: 10.1016/j.talanta.2021.122381. Epub 2021 Apr 1. [PubMed:33965044 ]
  3. Nie HY, Romanovskaia E, Romanovski V, Hedberg J, Hedberg YS: Detection of gold cysteine thiolate complexes on gold nanoparticles with time-of-flight secondary ion mass spectrometry. Biointerphases. 2021 Apr 2;16(2):021005. doi: 10.1116/6.0000910. [PubMed:33810641 ]
  4. Strickley RG, Lambert WJ: A review of Formulations of Commercially Available Antibodies. J Pharm Sci. 2021 Jul;110(7):2590-2608.e56. doi: 10.1016/j.xphs.2021.03.017. Epub 2021 Mar 28. [PubMed:33789155 ]