Mrv1572004191603192D          

  7  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  2  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
CHEM011676

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[O-]S(=O)(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O3S.Na/c1-2-6(3,4)5;/h2H,1H2,(H,3,4,5);/q;+1/p-1

> <INCHI_KEY>
BWYYYTVSBPRQCN-UHFFFAOYSA-M

> <FORMULA>
C2H3NaO3S

> <MOLECULAR_WEIGHT>
130.09

> <EXACT_MASS>
129.97005941

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
8.28908234583129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium ethenesulfonate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.22802569666666664

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3254602941712088

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
19.566799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium ethenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethenesulfonic acid, sodium salt

> <CAS>
3039-83-6

> <SYNONYMS>
sodium ethenesulfonate; Sodium ethenesulfonate

$$$$