Molecule ID: 3660729

IUPAC Name: 5-chloro-2-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

Description: The molecule is an arenesulfonic acid that is 5-chloro-2-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, 4-(tosyloxy)phenyldiazenyl and hydroxy groups at positions 3, 4, and 5 respctively. The monosodium salt is the biological stain 'Milling yellow 3G'. It has a role as a histological dye. It is an arenesulfonic acid, a member of azobenzenes, a heteroaryl hydroxy compound, a member of pyrazoles, a tosylate ester and a member of monochlorobenzenes. It is a conjugate acid of a Milling yellow 3G(1-).

SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)[nH]n(-c4ccc(Cl)cc4S(=O)(=O)O)c3=O)cc2)cc1

SELFIES: [C][C][=C][C][=C][Branch2][Branch1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][=N][C][=C][Branch1][C][C][NH1][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Ring1][P][=O][C][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][Ring2]

InChI: InChI=1S/C23H19ClN4O7S2/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32/h3-13,27H,1-2H3,(H,30,31,32)

Molecular Properties:
- Polar Surface Area: 172.0 Ų
- LogP: 4.7