[3-(3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl)phenyl] 3,5-bis(trifluoromethyl)benzenesulfonate

Systemtic Name: [3-(3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl)phenyl] 3,5-bis(trifluoromethyl)benzenesulfonate Openeye Name: [3-(3-ethyl-1-methyl-2-oxo-azepan-3-yl)phenyl] 3,5-bis(trifluoromethyl)benzenesulfonate CAS Name: 3,5-bis(trifluoromethyl)benzenesulfonic acid [3-(3-ethyl-1-methyl-2-oxo-3-azepanyl)phenyl] ester IUPAC Name: [3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenyl] 3,5-bis(trifluoromethyl)benzenesulfonate Traditional Name: 3,5-bis(trifluoromethyl)benzenesulfonic acid [3-(3-ethyl-2-keto-1-methyl-azepan-3-yl)phenyl] ester Formula: C23H23F6NO4S MolecularWeight: 523.488439

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)OS(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

Isomeric SMILES

CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)OS(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H23F6NO4S/c1-3-21(9-4-5-10-30(2)20(21)31)15-7-6-8-18(12-15)34-35(32,33)19-13-16(22(24,25)26)11-17(14-19)23(27,28)29/h6-8,11-14H,3-5,9-10H2,1-2H3