4-[[3-(2-methylphenyl)sulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid

Systemtic Name: 4-[[3-(2-methylphenyl)sulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid Openeye Name: 4-[[2-hydroxy-1-(o-tolylsulfanylmethyl)-2-oxo-ethyl]amino]-3-nitro-benzoic acid CAS Name: 4-[[1-hydroxy-3-[(2-methylphenyl)thio]-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid IUPAC Name: 4-[[1-hydroxy-3-(2-methylphenyl)sulfanyl-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid Traditional Name: 4-[[2-hydroxy-2-keto-1-[(o-tolylthio)methyl]ethyl]amino]-3-nitro-benzoic acid Formula: C17H16N2O6S MolecularWeight: 376.38374

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1SCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1SCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H16N2O6S/c1-10-4-2-3-5-15(10)26-9-13(17(22)23)18-12-7-6-11(16(20)21)8-14(12)19(24)25/h2-8,13,18H,9H2,1H3,(H,20,21)(H,22,23)