Mrv1652306031608032D          

  7  6  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  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  END
> <DATABASE_ID>
CHEM044321

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S/c1-2-3-7(4,5)6/h2H,1,3H2,(H,4,5,6)

> <INCHI_KEY>
UIIIBRHUICCMAI-UHFFFAOYSA-N

> <FORMULA>
C3H6O3S

> <MOLECULAR_WEIGHT>
122.14

> <EXACT_MASS>
122.003765227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.552729820413965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ene-1-sulfonic acid

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
-0.07693452800000011

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1886299760201737

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
25.818

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-ene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
prop-2-ene-1-sulfonic acid

> <CAS>
1606-80-0

$$$$