[2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(3-methylsulfanylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(3-methylsulfanylanilino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[3-(methylthio)anilino]-2-oxoethyl] ester IUPAC Name: [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[3-(methylthio)anilino]ethyl] ester Formula: C17H16N2O7S2 MolecularWeight: 424.44814

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C17H16N2O7S2/c1-27-13-5-3-4-12(9-13)18-16(20)10-26-17(21)11-6-7-15(28(2,24)25)14(8-11)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)