Mrv2104 06072104292D          

 16 16  0  0  0  0            999 V2000
    1.0718    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6186    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  2 10  1  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001294

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)

> <INCHI_KEY>
TXRKUXPAEPOCIX-UHFFFAOYSA-N

> <FORMULA>
C8H8O7S

> <MOLECULAR_WEIGHT>
248.21

> <EXACT_MASS>
247.999073772

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9989854180679085

> <JCHEM_AVERAGE_POLARIZABILITY>
21.064637082458326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-4-(sulfooxy)benzoic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
0.6942787903333333

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.006728014640995

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5583886644089846

> <JCHEM_PKA_STRONGEST_BASIC>
-4.929206541662974

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
51.75010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanillic acid 4-sulfate

> <JCHEM_VEBER_RULE>
0

$$$$