4-methylbenzenesulfonate; 2-phenyl-3H-isoindol-2-ium-1-amine

Systemtic Name: 4-methylbenzenesulfonate; 2-phenyl-3H-isoindol-2-ium-1-amine Openeye Name: 4-methylbenzenesulfonate; 2-phenyl-3H-isoindol-2-ium-1-amine CAS Name: 4-methylbenzenesulfonate; 2-phenyl-3H-isoindol-2-ium-1-amine IUPAC Name: 4-methylbenzenesulfonate; 2-phenyl-3H-isoindol-2-ium-1-amine Traditional Name: (2-phenyl-3H-isoindol-2-ium-1-yl)amine tosylate Formula: C21H20N2O3S MolecularWeight: 380.4601

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C2=CC=CC=C2C(=[N+]1C3=CC=CC=C3)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C2=CC=CC=C2C(=[N+]1C3=CC=CC=C3)N

InChI

InChI=1S/C14H12N2.C7H8O3S/c15-14-13-9-5-4-6-11(13)10-16(14)12-7-2-1-3-8-12;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15H,10H2;2-5H,1H3,(H,8,9,10)