Mrv1572004221604092D          

  8  6  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
CHEM011180

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1

> <INCHI_KEY>
DIKJULDDNQFCJG-UHFFFAOYSA-M

> <FORMULA>
C3H5NaO3S

> <MOLECULAR_WEIGHT>
144.12

> <EXACT_MASS>
143.98570948

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.248367056899042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium prop-2-ene-1-sulfonate

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.07693452800000011

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1886299760201737

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
24.696300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium prop-2-ene-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Propene-1-sulfonic acid, sodium salt

> <CAS>
2495-39-8

> <SYNONYMS>
sodium prop-2-ene-1-sulfonate

$$$$