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

Systemtic Name: methylbenzene; (phenylmethyl) (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; sulfuric acid Openeye Name: benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; sulfuric acid; toluene CAS Name: sulfuric acid; (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (phenylmethyl) ester; toluene IUPAC Name: benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate; sulfuric acid; toluene Traditional Name: sulfuric acid; (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester; toluene Formula: C24H27NO6S MolecularWeight: 457.53928

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17NO2.C7H8.H2O4S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-7-5-3-2-4-6-7;1-5(2,3)4/h1-9,16,18H,10-12H2;2-6H,1H3;(H2,1,2,3,4)/t16-;;/m0../s1