(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanylmethanoic acid; methyl sulfate

Systemtic Name: (3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanylmethanoic acid; methyl sulfate Openeye Name: (3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanylformic acid; methyl sulfate CAS Name: [(3-methyl-1,3-benzothiazol-3-ium-2-yl)thio]formic acid; methyl sulfate IUPAC Name: (3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanylformic acid; methyl sulfate Traditional Name: [(3-methyl-1,3-benzothiazol-3-ium-2-yl)thio]formic acid; methyl sulfate Formula: C10H11NO6S3 MolecularWeight: 337.39244

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=CC=CC=C21)SC(=O)O.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(SC2=CC=CC=C21)SC(=O)O.COS(=O)(=O)[O-]

InChI

InChI=1S/C9H7NO2S2.CH4O4S/c1-10-6-4-2-3-5-7(6)13-8(10)14-9(11)12;1-5-6(2,3)4/h2-5H,1H3;1H3,(H,2,3,4)