[4-(azepan-1-yl)-1,1-bis(oxidanylidene)thiolan-3-yl] 3-nitrobenzoate

Systemtic Name: [4-(azepan-1-yl)-1,1-bis(oxidanylidene)thiolan-3-yl] 3-nitrobenzoate Openeye Name: [4-(azepan-1-yl)-1,1-dioxo-thiolan-3-yl] 3-nitrobenzoate CAS Name: 3-nitrobenzoic acid [4-(1-azepanyl)-1,1-dioxo-3-thiolanyl] ester IUPAC Name: [4-(azepan-1-yl)-1,1-dioxothiolan-3-yl] 3-nitrobenzoate Traditional Name: 3-nitrobenzoic acid [4-(azepan-1-yl)-1,1-diketo-thiolan-3-yl] ester Formula: C17H22N2O6S MolecularWeight: 382.43138

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2CS(=O)(=O)CC2OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2CS(=O)(=O)CC2OC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C17H22N2O6S/c20-17(13-6-5-7-14(10-13)19(21)22)25-16-12-26(23,24)11-15(16)18-8-3-1-2-4-9-18/h5-7,10,15-16H,1-4,8-9,11-12H2