2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethanoic acid; methyl sulfate

Systemtic Name: 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethanoic acid; methyl sulfate Openeye Name: 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid; methyl sulfate CAS Name: 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)thio]acetic acid; methyl sulfate IUPAC Name: 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid; methyl sulfate Traditional Name: 2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)thio]acetic acid; methyl sulfate Formula: C11H13NO6S3 MolecularWeight: 351.41902

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H9NO2S2.CH4O4S/c1-11-7-4-2-3-5-8(7)15-10(11)14-6-9(12)13;1-5-6(2,3)4/h2-5H,6H2,1H3;1H3,(H,2,3,4)