Mrv1652305271900252D          

 12 12  0  0  0  0            999 V2000
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
 9997.4679 9999.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1862 9999.9526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9998.597910000.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.772410000.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9031 9999.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9  8  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4184

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
WGNAKZGUSRVWRH-UHFFFAOYSA-N

> <FORMULA>
C7H8O4S

> <MOLECULAR_WEIGHT>
188.201

> <EXACT_MASS>
188.014329434

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.167826547239486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
1.7077885373333332

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0403797360664067

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
43.0719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4184

> <NAME>
p-Cresol sulfate

> <CAS>
3233-58-7

> <SYNONYMS>
4-Cresol sulfate; 4-Cresol sulphate; Mono(4-methylphenyl) Sulfate; P-Cresol sulfate; P-Cresol sulfic acid; p-Cresol sulphate; P-Cresol sulphate; P-Cresol sulphic acid; p-Cresyl sulfate; p-Cresyl sulphate; p-Cresyl-sulfate; p-Cresyl-sulphate; p-Cresylsulfate; p-Cresylsulphate; p-Tolyl sulfate (6CI,7CI); p-Tolyl sulphate (6CI,7CI); Para-Cresol sulfate; Para-Cresol sulphate; Sulfuric acid mono(p-tolyl) ester (8CI)

> <TYPES>
Organic Compound; Ester; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

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