Mrv2104 06072104342D          

 14 14  0  0  0  0            999 V2000
 9998.5936 9999.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8795 9999.5653    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9997.466310000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.290810000.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1614 9999.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.450010000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.163210000.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.878510000.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.736510000.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.022110000.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.307510000.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3075 9999.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0220 9999.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7365 9999.5645    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
  6  7  1  0  0  0  0
  7  8  2  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 12  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001891

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4S/c1-2-3-8-4-6-9(7-5-8)13-14(10,11)12/h2,4-7H,1,3H2,(H,10,11,12)

> <INCHI_KEY>
KFDHKOFCRYUXLA-UHFFFAOYSA-N

> <FORMULA>
C9H10O4S

> <MOLECULAR_WEIGHT>
214.24

> <EXACT_MASS>
214.029979976

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999987304842

> <JCHEM_AVERAGE_POLARIZABILITY>
20.303701122436237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
2.292937881

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8963618921446102

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
52.318

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$