Mrv2104 03112213042D          

 10 10  0  0  0  0            999 V2000
    0.7932   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    1.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    0.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337    0.8962    0.0000 S   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
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002337

> <DATABASE_NAME>
phytohub

> <SMILES>
OS(=O)(=O)OC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O5S/c5-10(6,7)9-4-2-1-3-8-4/h1-3H,(H,5,6,7)

> <INCHI_KEY>
XWYYDLRHDQRVKM-UHFFFAOYSA-N

> <FORMULA>
C4H4O5S

> <MOLECULAR_WEIGHT>
164.13

> <EXACT_MASS>
163.977944403

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999996420451

> <JCHEM_AVERAGE_POLARIZABILITY>
12.861128443825578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(furan-2-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-1.869762705627902

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8814340487740404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.258080147191363

> <JCHEM_POLAR_SURFACE_AREA>
76.74

> <JCHEM_REFRACTIVITY>
29.797400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan-2-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$