5,6-bis(chloranyl)-1,3-dimethyl-2-methylsulfanyl-benzimidazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 5,6-bis(chloranyl)-1,3-dimethyl-2-methylsulfanyl-benzimidazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 5,6-dichloro-1,3-dimethyl-2-methylsulfanyl-benzimidazol-3-ium; 4-methylbenzenesulfonate CAS Name: 5,6-dichloro-1,3-dimethyl-2-(methylthio)benzimidazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 5,6-dichloro-1,3-dimethyl-2-methylsulfanylbenzimidazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 5,6-dichloro-1,3-dimethyl-2-(methylthio)benzimidazol-3-ium tosylate Formula: C17H18Cl2N2O3S2 MolecularWeight: 433.37242

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC(=C(C=C2[N+](=C1SC)C)Cl)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CN1C2=CC(=C(C=C2[N+](=C1SC)C)Cl)Cl

InChI

InChI=1S/C10H11Cl2N2S.C7H8O3S/c1-13-8-4-6(11)7(12)5-9(8)14(2)10(13)15-3;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1