Molecule ID: 86289399

IUPAC Name: 2-(2-carboxy-4-hydroxy-6-methoxybenzoyl)-5-methylbenzene-1,3-diolate

Description: The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a hydroxy monocarboxylic acid anion and a phenolate anion. It is a conjugate base of a demethylsulochrin(1-).

SMILES: COc1cc([O-])cc(C(=O)O)c1C(=O)c1c([O-])cc(C)cc1O

SELFIES: [C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O]

InChI: InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-2

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 3.4