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

Systemtic Name: 4-[[3-[(2-methylphenyl)methylsulfanyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-nitro-benzoic acid Openeye Name: 4-[[2-hydroxy-1-(o-tolylmethylsulfanylmethyl)-2-oxo-ethyl]amino]-3-nitro-benzoic acid CAS Name: 4-[[1-hydroxy-3-[(2-methylphenyl)methylthio]-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid IUPAC Name: 4-[[1-hydroxy-3-[(2-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid Traditional Name: 4-[[2-hydroxy-2-keto-1-[[(2-methylbenzyl)thio]methyl]ethyl]amino]-3-nitro-benzoic acid Formula: C18H18N2O6S MolecularWeight: 390.41032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CSCC(C(=O)O)NC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C18H18N2O6S/c1-11-4-2-3-5-13(11)9-27-10-15(18(23)24)19-14-7-6-12(17(21)22)8-16(14)20(25)26/h2-8,15,19H,9-10H2,1H3,(H,21,22)(H,23,24)