[1-(phenylmethyl)azepan-3-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [1-(phenylmethyl)azepan-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: (1-benzylazepan-3-yl)methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-(phenylmethyl)-3-azepanyl]methyl ester IUPAC Name: (1-benzylazepan-3-yl)methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1-benzylazepan-3-yl)methyl ester Formula: C21H27NO3S MolecularWeight: 373.50898

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCCN(C2)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCCN(C2)CC3=CC=CC=C3

InChI

InChI=1S/C21H27NO3S/c1-18-10-12-21(13-11-18)26(23,24)25-17-20-9-5-6-14-22(16-20)15-19-7-3-2-4-8-19/h2-4,7-8,10-13,20H,5-6,9,14-17H2,1H3