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

Systemtic Name: [2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-[2-nitro-4-(trifluoromethyl)anilino]ethyl] ester Formula: C17H12F3N3O9S MolecularWeight: 491.35209

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C17H12F3N3O9S/c1-33(30,31)14-5-2-9(6-13(14)23(28)29)16(25)32-8-15(24)21-11-4-3-10(17(18,19)20)7-12(11)22(26)27/h2-7H,8H2,1H3,(H,21,24)