Mrv2104 03172315142D          

 14 14  0  0  0  0            999 V2000
   -0.3572   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -1.4274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -1.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002231

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O6S/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)

> <INCHI_KEY>
MZYPOJMKJHCOQG-UHFFFAOYSA-N

> <FORMULA>
C7H6O6S

> <MOLECULAR_WEIGHT>
218.18

> <EXACT_MASS>
217.988509087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.99935995559039

> <JCHEM_AVERAGE_POLARIZABILITY>
18.163827419405727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(sulfooxy)benzoic acid

> <JCHEM_LOGP>
0.851950056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8064881779795683

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5649715119471512

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
45.28690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(sulfooxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$