Mrv2104 06072104292D          

 12 12  0  0  0  0            999 V2000
    9.0507   -5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507   -6.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -6.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508   -3.6603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4633   -2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6382   -2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -7.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001310

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)

> <INCHI_KEY>
FPXPQMOQWJZYBL-UHFFFAOYSA-N

> <FORMULA>
C6H6O5S

> <MOLECULAR_WEIGHT>
190.17

> <EXACT_MASS>
189.993594467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0031881920580064

> <JCHEM_AVERAGE_POLARIZABILITY>
15.879416904230789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-hydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
0.8908018263333332

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.495068650723034

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4583959376494575

> <JCHEM_PKA_STRONGEST_BASIC>
-5.953792236729969

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
40.0116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroquinone monosulfate

> <JCHEM_VEBER_RULE>
0

$$$$