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

Systemtic Name: 5-[2-(3-methyl-5-oxidanylidene-4H-pyrazol-1-yl)-4-sulfo-phenyl]sulfonyl-2-oxidanyl-benzoic acid Openeye Name: 2-hydroxy-5-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-sulfo-phenyl]sulfonyl-benzoic acid CAS Name: 2-hydroxy-5-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-sulfophenyl]sulfonylbenzoic acid IUPAC Name: 2-hydroxy-5-[2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-4-sulfophenyl]sulfonylbenzoic acid Traditional Name: 2-hydroxy-5-[2-(5-keto-3-methyl-2-pyrazolin-1-yl)-4-sulfo-phenyl]sulfonyl-benzoic acid Formula: C17H14N2O9S2 MolecularWeight: 454.43106

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O

Isomeric SMILES

CC1=NN(C(=O)C1)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O

InChI

InChI=1S/C17H14N2O9S2/c1-9-6-16(21)19(18-9)13-8-11(30(26,27)28)3-5-15(13)29(24,25)10-2-4-14(20)12(7-10)17(22)23/h2-5,7-8,20H,6H2,1H3,(H,22,23)(H,26,27,28)