[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate

Systemtic Name: [2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl] 4-(1,3-dithian-2-yl)benzoate Openeye Name: [2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl] 4-(1,3-dithian-2-yl)benzoate CAS Name: 4-(1,3-dithian-2-yl)benzoic acid [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate Traditional Name: 4-(1,3-dithian-2-yl)benzoic acid [2-keto-2-(4-methyl-3-nitro-phenyl)ethyl] ester Formula: C20H19NO5S2 MolecularWeight: 417.49856

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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)C3SCCCS3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)COC(=O)C2=CC=C(C=C2)C3SCCCS3)[N+](=O)[O-]

InChI

InChI=1S/C20H19NO5S2/c1-13-3-4-16(11-17(13)21(24)25)18(22)12-26-19(23)14-5-7-15(8-6-14)20-27-9-2-10-28-20/h3-8,11,20H,2,9-10,12H2,1H3