[2-(azocan-1-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-(azocan-1-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(azocan-1-yl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(1-azocanyl)-2-oxoethyl] ester IUPAC Name: [2-(azocan-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(azocan-1-yl)-2-keto-ethyl] ester Formula: C17H22N2O7S MolecularWeight: 398.43078

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C17H22N2O7S/c1-27(24,25)15-8-7-13(11-14(15)19(22)23)17(21)26-12-16(20)18-9-5-3-2-4-6-10-18/h7-8,11H,2-6,9-10,12H2,1H3