Molecule ID: 3856268

IUPAC Name: 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate

Description: The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Biebrich scarlet. It is a conjugate base of a Biebrich scarlet (acid form).

SMILES: O=S(=O)([O-])c1ccc(N=Nc2ccc(N=Nc3c([O-])ccc4ccccc34)c(S(=O)(=O)O)c2)cc1

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][N][N][=N][C][=C][C][=C][Branch2][Ring1][Ring2][N][=N][C][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C]

InChI: InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,27H,(H,28,29,30)(H,31,32,33)/p-2

Molecular Properties:
- Polar Surface Area: 201.0 Ų
- LogP: 3.7