[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester Formula: C17H14N2O7S MolecularWeight: 390.36726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H14N2O7S/c1-10-3-4-11(7-13(10)18(22)23)15(20)9-26-17(21)12-5-6-16(27-2)14(8-12)19(24)25/h3-8H,9H2,1-2H3