2-[[(4S)-3-methyl-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-sulfo-benzoic acid

Systemtic Name: 2-[[(4S)-3-methyl-1-(2-methyl-4-sulfo-phenyl)-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-4-sulfo-benzoic acid Openeye Name: 2-[[(4S)-3-methyl-1-(2-methyl-4-sulfo-phenyl)-5-oxo-4H-pyrazol-4-yl]azo]-4-sulfo-benzoic acid CAS Name: 2-[[(4S)-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]azo]-4-sulfobenzoic acid IUPAC Name: 2-[[(4S)-3-methyl-1-(2-methyl-4-sulfophenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfobenzoic acid Traditional Name: 2-[[(4S)-5-keto-3-methyl-1-(2-methyl-4-sulfo-phenyl)-2-pyrazolin-4-yl]azo]-4-sulfo-benzoic acid Formula: C18H16N4O9S2 MolecularWeight: 496.47104

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)C(C(=N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)S(=O)(=O)O)N2C(=O)[C@H](C(=N2)C)N=NC3=C(C=CC(=C3)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,16H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/t16-/m0/s1