4-methylbenzenesulfonate; 1-methyl-3-(phenylsulfanylmethyl)benzimidazol-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-3-(phenylsulfanylmethyl)benzimidazol-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-methyl-3-(phenylsulfanylmethyl)benzimidazol-1-ium CAS Name: 4-methylbenzenesulfonate; 1-methyl-3-[(phenylthio)methyl]benzimidazol-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-3-(phenylsulfanylmethyl)benzimidazol-1-ium Traditional Name: 1-methyl-3-[(phenylthio)methyl]benzimidazol-1-ium tosylate Formula: C22H22N2O3S2 MolecularWeight: 426.55168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C2=CC=CC=C21)CSC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CN(C2=CC=CC=C21)CSC3=CC=CC=C3

InChI

InChI=1S/C15H15N2S.C7H8O3S/c1-16-11-17(15-10-6-5-9-14(15)16)12-18-13-7-3-2-4-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1