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

Systemtic Name: [2-(4-ethylphenyl)-2-oxidanylidene-ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-(4-ethylphenyl)-2-oxo-ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-(4-ethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-ethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-(4-ethylphenyl)-2-keto-ethyl] ester Formula: C18H17NO5S MolecularWeight: 359.39628

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-]

InChI

InChI=1S/C18H17NO5S/c1-3-12-4-6-13(7-5-12)16(20)11-24-18(21)14-8-9-17(25-2)15(10-14)19(22)23/h4-10H,3,11H2,1-2H3