3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate

Systemtic Name: 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate Openeye Name: 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate CAS Name: 3-methyl-2-(methylthio)-6-nitro-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate IUPAC Name: 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate Traditional Name: 3-methyl-2-(methylthio)-6-nitro-1,3-benzothiazol-3-ium-5-sulfonic acid; methyl sulfate Formula: C10H12N2O9S4 MolecularWeight: 432.47028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H8N2O5S3.CH4O4S/c1-10-5-4-8(19(14,15)16)6(11(12)13)3-7(5)18-9(10)17-2;1-5-6(2,3)4/h3-4H,1-2H3;1H3,(H,2,3,4)