4-methylcyclohexa-2,4-diene-1-sulfonic acid; (phenylmethyl) 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Systemtic Name: 4-methylcyclohexa-2,4-diene-1-sulfonic acid; (phenylmethyl) 1,2,3,4-tetrahydroisoquinoline-3-carboxylate Openeye Name: benzyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate; 4-methylcyclohexa-2,4-diene-1-sulfonic acid CAS Name: 4-methyl-1-cyclohexa-2,4-dienesulfonic acid; 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate; 4-methylcyclohexa-2,4-diene-1-sulfonic acid Traditional Name: 4-methylcyclohexa-2,4-diene-1-sulfonic acid; 1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester Formula: C24H27NO5S MolecularWeight: 441.53988

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17NO2.C7H10O3S/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;2-4,7H,5H2,1H3,(H,8,9,10)