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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C16H20N2O7S MolecularWeight: 384.4042

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C16H20N2O7S/c1-26(23,24)14-7-6-12(10-13(14)18(21)22)16(20)25-11-15(19)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3