[2-[(2,4-dichlorophenyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(2,4-dichlorophenyl)methylamino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[(2,4-dichlorophenyl)methylamino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-[(2,4-dichlorobenzyl)amino]-2-keto-ethyl] ester Formula: C17H14Cl2N2O7S MolecularWeight: 461.27326

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NCC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NCC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C17H14Cl2N2O7S/c1-29(26,27)15-5-3-10(6-14(15)21(24)25)17(23)28-9-16(22)20-8-11-2-4-12(18)7-13(11)19/h2-7H,8-9H2,1H3,(H,20,22)