Mrv1572004221603232D          

 38 39  0  0  0  0            999 V2000
    1.0125   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -3.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -4.3801    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0014   -3.0154    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -4.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -4.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -3.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -2.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -0.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -4.2076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -5.1338    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.7159   -3.4279    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 19  2  0  0  0  0
 34 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 11  1  0  0  0  0
 35 28  1  0  0  0  0
 35 29  2  0  0  0  0
 35 30  2  0  0  0  0
 36 12  1  0  0  0  0
 36 31  1  0  0  0  0
 36 32  2  0  0  0  0
 36 33  2  0  0  0  0
M  CHG  4  25  -1  26  -1  37   1  38   1
M  END
> <DATABASE_ID>
CHEM016891

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].OS(=O)(=O)C1=C([O-])C=CC(=C1)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC(=C([O-])C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2

> <INCHI_KEY>
GHAFORRTMVIXHS-UHFFFAOYSA-L

> <FORMULA>
C20H8Br4Na2O10S2

> <MOLECULAR_WEIGHT>
837.99

> <EXACT_MASS>
833.608779

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
55.31815681643968

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzen-1-olate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
7.090125390999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.7362194380166214

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.435657243208005

> <JCHEM_PKA_STRONGEST_BASIC>
-6.486712366557012

> <JCHEM_POLAR_SURFACE_AREA>
181.15999999999997

> <JCHEM_REFRACTIVITY>
163.87410000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-sulfo-4-[4,5,6,7-tetrabromo-1-(4-oxido-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sulfobromophthalein

> <CAS>
71-67-0

> <TYPES>
Phenolic Antioxidant

$$$$