4-methylbenzenesulfonate; tripyridin-2-ylsulfanium

Systemtic Name: 4-methylbenzenesulfonate; tripyridin-2-ylsulfanium Openeye Name: 4-methylbenzenesulfonate; tris(2-pyridyl)sulfonium CAS Name: 4-methylbenzenesulfonate; tris(2-pyridinyl)sulfonium IUPAC Name: 4-methylbenzenesulfonate; tripyridin-2-ylsulfanium Traditional Name: tris(2-pyridyl)sulfonium tosylate Formula: C22H19N3O3S2 MolecularWeight: 437.53456

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=NC(=C1)[S+](C2=CC=CC=N2)C3=CC=CC=N3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=NC(=C1)[S+](C2=CC=CC=N2)C3=CC=CC=N3

InChI

InChI=1S/C15H12N3S.C7H8O3S/c1-4-10-16-13(7-1)19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-12H;2-5H,1H3,(H,8,9,10)/q+1;/p-1