Mrv2104 09152310012D          

 16 16  0  0  0  0            999 V2000
    0.3572   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    1.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  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
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001926

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+

> <INCHI_KEY>
YPXHXDXMTWPQTO-SNAWJCMRSA-N

> <FORMULA>
C9H8O6S

> <MOLECULAR_WEIGHT>
244.22

> <EXACT_MASS>
244.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998681525774087

> <JCHEM_AVERAGE_POLARIZABILITY>
21.666809194572288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_LOGP>
1.357207592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1201299457519673

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1474736995432595

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
55.03260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$