Molecule ID: 8534

IUPAC Name: 3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

Description: The molecule is a dihydroxyanthraquinone that is 1,2-dihydroxyanthraquinone compound carrying an additional sulfo substituent at the 3-position. The monosodium salt is the biological stain 'alizarin red S'. It has a role as a histological dye. It is a dihydroxyanthraquinone and an organosulfonic acid. It is a conjugate acid of a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.

SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O

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

InChI: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)

Molecular Properties:
- Polar Surface Area: 137.0 Ų
- LogP: 2.0