Mrv1652304062013152D          

 11 11  0  0  0  0            999 V2000
    4.1237   -5.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -6.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -6.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -7.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -6.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -6.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -4.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092   -4.4351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -3.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -5.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005861

> <DATABASE_NAME>
M2MDB

> <SMILES>
OS(=O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)

> <INCHI_KEY>
CTYRPMDGLDAWRQ-UHFFFAOYSA-N

> <FORMULA>
C6H6O4S

> <MOLECULAR_WEIGHT>
174.174

> <EXACT_MASS>
173.99867937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
15.0326808114296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenyloxidanesulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
1.194367148

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.225815209389176

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
38.0307

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylsulfate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23904

> <GENERIC_NAME>
Aryl sulfate

$$$$