[2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitro-benzoate Openeye Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitro-benzoate CAS Name: 4-(methylthio)-3-nitrobenzoic acid [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] ester IUPAC Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate Traditional Name: 4-(methylthio)-3-nitro-benzoic acid [2-keto-2-(2,4,5-trimethylphenyl)ethyl] ester Formula: C19H19NO5S MolecularWeight: 373.42286

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C)C

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)COC(=O)C2=CC(=C(C=C2)SC)[N+](=O)[O-])C)C

InChI

InChI=1S/C19H19NO5S/c1-11-7-13(3)15(8-12(11)2)17(21)10-25-19(22)14-5-6-18(26-4)16(9-14)20(23)24/h5-9H,10H2,1-4H3