[1-[(2-chloranyl-4-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate

Systemtic Name: [1-[(2-chloranyl-4-nitro-phenyl)amino]-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate Openeye Name: [2-(2-chloro-4-nitro-anilino)-1-methyl-2-oxo-ethyl] 3-(methylsulfonylmethyl)benzoate CAS Name: 3-(methylsulfonylmethyl)benzoic acid [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate Traditional Name: 3-(mesylmethyl)benzoic acid [2-(2-chloro-4-nitro-anilino)-2-keto-1-methyl-ethyl] ester Formula: C18H17ClN2O7S MolecularWeight: 440.85478

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])Cl)OC(=O)C2=CC(=CC=C2)CS(=O)(=O)C

Isomeric SMILES

CC(C(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])Cl)OC(=O)C2=CC(=CC=C2)CS(=O)(=O)C

InChI

InChI=1S/C18H17ClN2O7S/c1-11(17(22)20-16-7-6-14(21(24)25)9-15(16)19)28-18(23)13-5-3-4-12(8-13)10-29(2,26)27/h3-9,11H,10H2,1-2H3,(H,20,22)