4-methylbenzenesulfonate; 1-methyl-4-methylsulfanyl-quinolin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-methyl-4-methylsulfanyl-quinolin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-methyl-4-methylsulfanyl-quinolin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-methyl-4-(methylthio)quinolin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-methyl-4-methylsulfanylquinolin-1-ium Traditional Name: 1-methyl-4-(methylthio)quinolin-1-ium tosylate Formula: C18H19NO3S2 MolecularWeight: 361.47836

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H12NS.C7H8O3S/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12;1-6-2-4-7(5-3-6)11(8,9)10/h3-8H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1