4-methylbenzenesulfonate; 3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 3-methyl-5,6-bis(methylthio)-1,3-benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 3-methyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium Traditional Name: 3-methyl-5,6-bis(methylthio)-1,3-benzothiazol-3-ium tosylate Formula: C17H19NO3S4 MolecularWeight: 413.59766

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CSC2=CC(=C(C=C21)SC)SC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CSC2=CC(=C(C=C21)SC)SC

InChI

InChI=1S/C10H12NS3.C7H8O3S/c1-11-6-14-8-5-10(13-3)9(12-2)4-7(8)11;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1