3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate

Systemtic Name: 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate Openeye Name: 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate CAS Name: 3-methyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate IUPAC Name: 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate Traditional Name: 3-methyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate Formula: C10H13NO7S4 MolecularWeight: 387.47272

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=C1C=C(C=C2)S(=O)(=O)O)SC.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=C1C=C(C=C2)S(=O)(=O)O)SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C9H9NO3S3.CH4O4S/c1-10-7-5-6(16(11,12)13)3-4-8(7)15-9(10)14-2;1-5-6(2,3)4/h3-5H,1-2H3;1H3,(H,2,3,4)