benzenesulfonic acid; 3-(3-ethyl-1-methyl-azepan-3-yl)phenol

Systemtic Name: benzenesulfonic acid; 3-(3-ethyl-1-methyl-azepan-3-yl)phenol Openeye Name: benzenesulfonic acid; 3-(3-ethyl-1-methyl-azepan-3-yl)phenol CAS Name: benzenesulfonic acid; 3-(3-ethyl-1-methyl-3-azepanyl)phenol IUPAC Name: benzenesulfonic acid; 3-(3-ethyl-1-methylazepan-3-yl)phenol Traditional Name: besylic acid; 3-(3-ethyl-1-methyl-azepan-3-yl)phenol Formula: C21H29NO4S MolecularWeight: 391.52426

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C15H23NO.C6H6O3S/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;7-10(8,9)6-4-2-1-3-5-6/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1-5H,(H,7,8,9)