[2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 3,4-dimethoxybenzoate

Systemtic Name: [2-(2-nitrophenyl)sulfanyl-3-oxidanylidene-cyclohexen-1-yl] 3,4-dimethoxybenzoate Openeye Name: [2-(2-nitrophenyl)sulfanyl-3-oxo-cyclohexen-1-yl] 3,4-dimethoxybenzoate CAS Name: 3,4-dimethoxybenzoic acid [2-[(2-nitrophenyl)thio]-3-oxo-1-cyclohexenyl] ester IUPAC Name: [2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3,4-dimethoxybenzoate Traditional Name: 3,4-dimethoxybenzoic acid [3-keto-2-[(2-nitrophenyl)thio]cyclohexen-1-yl] ester Formula: C21H19NO7S MolecularWeight: 429.44306

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OC2=C(C(=O)CCC2)SC3=CC=CC=C3[N+](=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OC2=C(C(=O)CCC2)SC3=CC=CC=C3[N+](=O)[O-])OC

InChI

InChI=1S/C21H19NO7S/c1-27-16-11-10-13(12-18(16)28-2)21(24)29-17-8-5-7-15(23)20(17)30-19-9-4-3-6-14(19)22(25)26/h3-4,6,9-12H,5,7-8H2,1-2H3