4-methylbenzenesulfonic acid; 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Systemtic Name: 4-methylbenzenesulfonic acid; 1,2,3,4-tetrahydroisoquinoline-3-carboxylate Openeye Name: 4-methylbenzenesulfonic acid; 1,2,3,4-tetrahydroisoquinoline-3-carboxylate CAS Name: 4-methylbenzenesulfonic acid; 1,2,3,4-tetrahydroisoquinoline-3-carboxylate IUPAC Name: 4-methylbenzenesulfonic acid; 1,2,3,4-tetrahydroisoquinoline-3-carboxylate Traditional Name: 1,2,3,4-tetrahydroisoquinoline-3-carboxylate; tosylic acid Formula: C17H18NO5S- MolecularWeight: 348.39352

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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)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(NCC2=CC=CC=C21)C(=O)[O-]

InChI

InChI=1S/C10H11NO2.C7H8O3S/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9,11H,5-6H2,(H,12,13);2-5H,1H3,(H,8,9,10)/p-1