Mrv2104 06072104292D          

 12 12  0  0  0  0            999 V2000
10000.341610000.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0564 9999.9902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.4684 9999.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6444 9999.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.769110000.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.916610001.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6297 9999.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.915310000.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2007 9999.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2007 9999.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9152 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6297 9999.1659    0.0000 C   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001352

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
MZPWKJZDOCIALD-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>
-1.000641210708513

> <JCHEM_AVERAGE_POLARIZABILITY>
15.844018479130835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyphenyl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
1.5408018263333332

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.192720415583834

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4303544254527973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.411754007231043

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
40.0116

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrocatechol sulfate

> <JCHEM_VEBER_RULE>
0

$$$$