4-methylbenzenesulfonic acid; (phenylmethyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate Openeye Name: benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester; tosylic acid Formula: C24H25NO5S MolecularWeight: 439.524

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1