[5-oxidanyl-7-oxidanylidene-6-(phenylmethyl)azepan-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [5-oxidanyl-7-oxidanylidene-6-(phenylmethyl)azepan-4-yl] 4-methylbenzenesulfonate Openeye Name: (6-benzyl-5-hydroxy-7-oxo-azepan-4-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [5-hydroxy-7-oxo-6-(phenylmethyl)-4-azepanyl] ester IUPAC Name: (6-benzyl-5-hydroxy-7-oxoazepan-4-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (6-benzyl-5-hydroxy-7-keto-azepan-4-yl) ester Formula: C20H23NO5S MolecularWeight: 389.46532

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCNC(=O)C(C2O)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCNC(=O)C(C2O)CC3=CC=CC=C3

InChI

InChI=1S/C20H23NO5S/c1-14-7-9-16(10-8-14)27(24,25)26-18-11-12-21-20(23)17(19(18)22)13-15-5-3-2-4-6-15/h2-10,17-19,22H,11-13H2,1H3,(H,21,23)