Mrv2104 03222311012D          

 15 15  0  0  0  0            999 V2000
    2.1435   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.5030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048   -1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002846

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)CC1=CC=CC(OS(O)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O6S/c9-8(10)5-6-2-1-3-7(4-6)14-15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
VBCLPDSIELLWDI-UHFFFAOYSA-N

> <FORMULA>
C8H8O6S

> <MOLECULAR_WEIGHT>
232.21

> <EXACT_MASS>
232.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9998152328937213

> <JCHEM_AVERAGE_POLARIZABILITY>
19.890970182834597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(sulfooxy)phenyl]acetic acid

> <JCHEM_LOGP>
0.8321154373333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2667056017401372

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2021711301913034

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
49.338300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[3-(sulfooxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$