Mrv2104 06072104302D          

 21 22  0  0  0  0            999 V2000
   -2.2485   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -0.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -0.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -2.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    1.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    2.0331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383    2.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
  2 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001544

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1=CC(\C=C\C2=CC=C(OS(O)(=O)=O)C=C2)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O6S/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+

> <INCHI_KEY>
KOTTWDFKZULRPN-OWOJBTEDSA-N

> <FORMULA>
C14H12O6S

> <MOLECULAR_WEIGHT>
308.3

> <EXACT_MASS>
308.03545928

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.023094386193949

> <JCHEM_AVERAGE_POLARIZABILITY>
30.003117879380753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.9270775399999995

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.65735454003885

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1090043031520613

> <JCHEM_PKA_STRONGEST_BASIC>
-6.178025730951873

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
77.4473

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$