Mrv1572004221604202D          

 12 11  0  0  0  0            999 V2000
   -0.0000   -2.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017911

> <DATABASE_NAME>
chemdb

> <SMILES>
O.CC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2

> <INCHI_KEY>
KJIFKLIQANRMOU-UHFFFAOYSA-N

> <FORMULA>
C7H10O4S

> <MOLECULAR_WEIGHT>
190.21

> <EXACT_MASS>
190.029979976

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.410270956909716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid hydrate

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
1.6675739219999997

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1372879562372242

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
41.721700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluenesulfonic acid hydrate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Methylbenzenesulfonic acid hydrate

> <CAS>
6192-52-5

> <SYNONYMS>
4-methylbenzene-1-sulfonic acid hydrate

$$$$