Mrv1572004221604122D          

 29 32  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.8243    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.9867    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.6195    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.8555    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   -2.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  4  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 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
 28 19  1  0  0  0  0
 29 16  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017736

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=C(Br)C=C(C=C1Br)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H

> <INCHI_KEY>
UDSAIICHUKSCKT-UHFFFAOYSA-N

> <FORMULA>
C19H10Br4O5S

> <MOLECULAR_WEIGHT>
669.96

> <EXACT_MASS>
665.698247

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36208706322072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
7.183702432999999

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.009247408112034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.40718739256129

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4017391484723065

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
124.60800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromophenol blue

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromophenol blue

> <CAS>
115-39-9

> <SYNONYMS>
3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dione; 3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione

> <TYPES>
Phenolic Antioxidant

$$$$