Mrv2104 02162409522D          

 14 14  0  0  0  0            999 V2000
    7.4611   -4.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756   -4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -4.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756   -3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756   -2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -3.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -2.0480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046   -2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026   -1.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776   -1.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756   -5.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900   -6.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   -6.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
  3 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001959

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)

> <INCHI_KEY>
HOFGLAYWQRGTKC-UHFFFAOYSA-N

> <FORMULA>
C8H8O5S

> <MOLECULAR_WEIGHT>
216.21

> <EXACT_MASS>
216.009244532

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000000002424767

> <JCHEM_AVERAGE_POLARIZABILITY>
19.47126967737359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-acetylphenyl)oxidanesulfonic acid

> <JCHEM_LOGP>
0.7520146666666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.144398960438824

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3236138229286736

> <JCHEM_PKA_STRONGEST_BASIC>
-7.384566775030167

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
48.4335

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4-acetylphenyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$