[2-oxidanylidene-2-(prop-2-enylamino)ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(prop-2-enylamino)ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(allylamino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-oxo-2-(prop-2-enylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-enylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(allylamino)-2-keto-ethyl] ester Formula: C13H14N2O7S MolecularWeight: 342.32446

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NCC=C)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NCC=C)[N+](=O)[O-]

InChI

InChI=1S/C13H14N2O7S/c1-3-6-14-12(16)8-22-13(17)9-4-5-11(23(2,20)21)10(7-9)15(18)19/h3-5,7H,1,6,8H2,2H3,(H,14,16)