Mrv1652306031607062D          

 32 34  0  0  0  0            999 V2000
   -3.6413    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231   -0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.8711    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -3.4091    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972    2.4138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8732   -1.9591    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    2.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -3.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -0.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    1.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6447    0.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.5119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  2  0  0  0  0
 19 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 32 16  1  0  0  0  0
 32 29  1  0  0  0  0
 32 30  2  0  0  0  0
 32 31  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043624

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(Br)C(O)=C(Br)C=C1C(O)(C1=CC(Br)=C(O)C(Br)=C1C)C1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16Br4O6S/c1-9-12(7-14(22)19(26)17(9)24)21(28,11-5-3-4-6-16(11)32(29,30)31)13-8-15(23)20(27)18(25)10(13)2/h3-8,26-28H,1-2H3,(H,29,30,31)

> <INCHI_KEY>
ROLZRPVMBQFMKB-UHFFFAOYSA-N

> <FORMULA>
C21H16Br4O6S

> <MOLECULAR_WEIGHT>
716.03

> <EXACT_MASS>
711.740111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
52.99284460566116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
5.109889915964426

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.571136063874752

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6862372346122365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.010983157718393

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
138.46940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[Bis(3,5-dibromo-4-hydroxy-2-methylphenyl)(hydroxy)methyl]benzenesulfonic acid

$$$$