Molecule ID: 73013

IUPAC Name: 4-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-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 4-hydroxy-5-methylphenyl groups. 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, a polyphenol and a sultone.

SMILES: Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O

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

InChI: InChI=1S/C21H18O5S/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26-21/h3-12,22-23H,1-2H3

Molecular Properties:
- Polar Surface Area: 92.2 Ų
- LogP: 3.7