4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-benzo[g][1,3]benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-benzo[g][1,3]benzothiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanyl-benzo[g][1,3]benzothiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 3-methyl-2-(methylthio)benzo[g][1,3]benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-2-methylsulfanylbenzo[g][1,3]benzothiazol-3-ium Traditional Name: 3-methyl-2-(methylthio)benzo[g][1,3]benzothiazol-3-ium tosylate Formula: C20H19NO3S3 MolecularWeight: 417.56476

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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=CC3=CC=CC=C32)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=C(SC2=C1C=CC3=CC=CC=C32)SC

InChI

InChI=1S/C13H12NS2.C7H8O3S/c1-14-11-8-7-9-5-3-4-6-10(9)12(11)16-13(14)15-2;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