4-methylbenzenesulfonate; 1-(phenylmethyl)piperidine-4-carboxylate

Systemtic Name: 4-methylbenzenesulfonate; 1-(phenylmethyl)piperidine-4-carboxylate Openeye Name: 1-benzylpiperidine-4-carboxylate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 1-(phenylmethyl)-4-piperidinecarboxylate IUPAC Name: 1-benzylpiperidine-4-carboxylate; 4-methylbenzenesulfonate Traditional Name: 1-benzylisonipecotate tosylate Formula: C20H23NO5S-2 MolecularWeight: 389.46532

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(CCC1C(=O)[O-])CC2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(CCC1C(=O)[O-])CC2=CC=CC=C2

InChI

InChI=1S/C13H17NO2.C7H8O3S/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,12H,6-10H2,(H,15,16);2-5H,1H3,(H,8,9,10)/p-2