[3-[(3S)-3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl]phenyl] 3,4-dimethoxybenzenesulfonate

Systemtic Name: [3-[(3S)-3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl]phenyl] 3,4-dimethoxybenzenesulfonate Openeye Name: [3-[(3S)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenyl] 3,4-dimethoxybenzenesulfonate CAS Name: 3,4-dimethoxybenzenesulfonic acid [3-[(3S)-3-ethyl-1-methyl-2-oxo-3-azepanyl]phenyl] ester IUPAC Name: [3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 3,4-dimethoxybenzenesulfonate Traditional Name: 3,4-dimethoxybenzenesulfonic acid [3-[(3S)-3-ethyl-2-keto-1-methyl-azepan-3-yl]phenyl] ester Formula: C23H29NO6S MolecularWeight: 447.54446

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@]1(CCCCN(C1=O)C)C2=CC(=CC=C2)OS(=O)(=O)C3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C23H29NO6S/c1-5-23(13-6-7-14-24(2)22(23)25)17-9-8-10-18(15-17)30-31(26,27)19-11-12-20(28-3)21(16-19)29-4/h8-12,15-16H,5-7,13-14H2,1-4H3/t23-/m0/s1