Mrv1572004221604232D          

 31 34  0  0  0  0            999 V2000
    0.1824   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.4243   -0.3820    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
   -0.2902    0.8555    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
    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
    2.6303   -0.7381    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
    1.9233    1.9354    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
   -1.0047    0.4430    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
   -0.2902   -1.6195    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
   -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
  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
 30 21  1  0  0  0  0
 31 16  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017955

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(Br)C(O)=C(Br)C=C1C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Br)=C(O)C(Br)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

> <INCHI_KEY>
FRPHFZCDPYBUAU-UHFFFAOYSA-N

> <FORMULA>
C21H14Br4O5S

> <MOLECULAR_WEIGHT>
698.01

> <EXACT_MASS>
693.729547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
51.9353568275989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
8.210545211666666

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.1714982580685

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.569438243649418

> <JCHEM_PKA_STRONGEST_BASIC>
-7.40083903735075

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
134.6904

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bacillus calmette-guerin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromcresol green

> <CAS>
76-60-8

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

> <TYPES>
Phenolic Antioxidant

$$$$