Mrv1652306031609352D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045696

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC(I)=CC(I)=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4I2O4S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2,9H,(H,10,11,12)

> <INCHI_KEY>
ZYOZODPEGZRDPZ-UHFFFAOYSA-N

> <FORMULA>
C6H4I2O4S

> <MOLECULAR_WEIGHT>
425.96

> <EXACT_MASS>
425.79197

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
25.836131164441873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-4,6-diiodobenzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
3.3584761676666663

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.469675031591269

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.032828104433105

> <JCHEM_PKA_STRONGEST_BASIC>
-7.151824741340719

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
65.3864

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4,6-diiodobenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,6-diiodo-4-phenolsulfonic acid

$$$$