Mrv2104 03172208332D          

 15 15  0  0  0  0            999 V2000
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592    0.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002387

> <DATABASE_NAME>
phytohub

> <SMILES>
OCCC1=CC(OS(O)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O6S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,9-10H,3-4H2,(H,11,12,13)

> <INCHI_KEY>
BZTHVCCNFBAISK-UHFFFAOYSA-N

> <FORMULA>
C8H10O6S

> <MOLECULAR_WEIGHT>
234.22

> <EXACT_MASS>
234.019809216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0003929647470429

> <JCHEM_AVERAGE_POLARIZABILITY>
20.843916250915886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-0.9109787697004217

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.405475993696792

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1867541526885237

> <JCHEM_PKA_STRONGEST_BASIC>
-2.416837994457273

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
51.5825

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-hydroxy-5-(2-hydroxyethyl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$