Molecule ID: 44602471

IUPAC Name: [4-(5-hydroxy-4-oxo-7-sulfooxychromen-3-yl)phenyl] hydrogen sulfate

Description: The molecule is a bisulfonated derivative of genistein. It derives from a genistein. It is a conjugate acid of a genistein 4',7-disulfate(2-).

SMILES: O=c1c(-c2ccc(OS(=O)(=O)O)cc2)coc2cc(OS(=O)(=O)O)cc(O)c12

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

InChI: InChI=1S/C15H10O11S2/c16-12-5-10(26-28(21,22)23)6-13-14(12)15(17)11(7-24-13)8-1-3-9(4-2-8)25-27(18,19)20/h1-7,16H,(H,18,19,20)(H,21,22,23)

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: 1.5