[4-(azepan-1-yl)-1,1-bis(oxidanylidene)thiolan-3-yl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [4-(azepan-1-yl)-1,1-bis(oxidanylidene)thiolan-3-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [4-(azepan-1-yl)-1,1-dioxo-thiolan-3-yl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [4-(1-azepanyl)-1,1-dioxo-3-thiolanyl] ester IUPAC Name: [4-(azepan-1-yl)-1,1-dioxothiolan-3-yl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [4-(azepan-1-yl)-1,1-diketo-thiolan-3-yl] ester Formula: C17H21ClN2O6S MolecularWeight: 416.87644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H21ClN2O6S/c18-13-6-5-12(9-14(13)20(22)23)17(21)26-16-11-27(24,25)10-15(16)19-7-3-1-2-4-8-19/h5-6,9,15-16H,1-4,7-8,10-11H2