Mrv1652305261901152D          

 11 11  0  0  0  0            999 V2000
 9998.9031 9999.5367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4914 9998.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3169 9998.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1862 9999.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.763710001.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048510000.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.334110001.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619510000.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6195 9999.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3340 9999.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0485 9999.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  9  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028333

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
JOXIMZWYDAKGHI-UHFFFAOYSA-N

> <FORMULA>
C7H8O3S

> <MOLECULAR_WEIGHT>
172.202

> <EXACT_MASS>
172.019414812

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.54787015323985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
41.7217

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
toluenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028333

> <GENERIC_NAME>
p-Cresol sulfate

$$$$