Mrv1652306031609042D          

  8  7  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
    1.4289    0.8250    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
    0.7145    1.2375    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
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045317

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3S/c1-4(2)3-8(5,6)7/h1,3H2,2H3,(H,5,6,7)

> <INCHI_KEY>
XEEYSDHEOQHCDA-UHFFFAOYSA-N

> <FORMULA>
C4H8O3S

> <MOLECULAR_WEIGHT>
136.17

> <EXACT_MASS>
136.019415292

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.369787224857081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.68

> <JCHEM_LOGP>
0.1664267436666667

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.989749350952696

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
30.1

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
3934-16-5

$$$$