4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 3-methyl-2-(methylthio)-5-(trifluoromethyl)-1,3-benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium Traditional Name: 3-methyl-2-(methylthio)-5-(trifluoromethyl)-1,3-benzothiazol-3-ium tosylate Formula: C17H16F3NO3S3 MolecularWeight: 435.50405

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=C1C=C(C=C2)C(F)(F)F)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=C1C=C(C=C2)C(F)(F)F)SC

InChI

InChI=1S/C10H9F3NS2.C7H8O3S/c1-14-7-5-6(10(11,12)13)3-4-8(7)16-9(14)15-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-5H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1