4-methylbenzenesulfonic acid; (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 4-methylbenzenesulfonic acid; (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: (3S)-2-benzyloxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 4-methylbenzenesulfonic acid; (3S)-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: (3S)-2-carbobenzoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid; tosylic acid Formula: C25H25NO7S MolecularWeight: 483.5335

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1C(N(CC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1[C@H](N(CC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C18H17NO4.C7H8O3S/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16H,10-12H2,(H,20,21);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1