Molecule ID: 8273

IUPAC Name: 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-methylphenol

Description: The molecule is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-methylphenyl groups. A hydrophilic dye that is used as a pH indicator and to measure serum albumin concentrations. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a sultone and a polyphenol.

SMILES: Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O

SELFIES: [C][C][=C][C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][C][Branch1][C][Br][=C][Ring2][Ring1][O][O]

InChI: InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3

Molecular Properties:
- Polar Surface Area: 92.2 Ų
- LogP: 5.1