4-methylbenzenesulfonate; 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium

Systemtic Name: 4-methylbenzenesulfonate; 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium Openeye Name: 4-methylbenzenesulfonate; 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium CAS Name: 4-methylbenzenesulfonate; 2-(methylthio)-3-phenyl-1,3-benzothiazol-3-ium IUPAC Name: 4-methylbenzenesulfonate; 2-methylsulfanyl-3-phenyl-1,3-benzothiazol-3-ium Traditional Name: 2-(methylthio)-3-phenyl-1,3-benzothiazol-3-ium tosylate Formula: C21H19NO3S3 MolecularWeight: 429.57546

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CSC1=[N+](C2=CC=CC=C2S1)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CSC1=[N+](C2=CC=CC=C2S1)C3=CC=CC=C3

InChI

InChI=1S/C14H12NS2.C7H8O3S/c1-16-14-15(11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14;1-6-2-4-7(5-3-6)11(8,9)10/h2-10H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1