3-methyl-2-methylsulfanyl-6-nitro-2H-1,3-benzothiazole-5-sulfonic acid; methyl sulfate

Systemtic Name: 3-methyl-2-methylsulfanyl-6-nitro-2H-1,3-benzothiazole-5-sulfonic acid; methyl sulfate Openeye Name: 3-methyl-2-methylsulfanyl-6-nitro-2H-1,3-benzothiazole-5-sulfonic acid; methyl sulfate CAS Name: 3-methyl-2-(methylthio)-6-nitro-2H-1,3-benzothiazole-5-sulfonic acid; methyl sulfate IUPAC Name: 3-methyl-2-methylsulfanyl-6-nitro-2H-1,3-benzothiazole-5-sulfonic acid; methyl sulfate Traditional Name: 3-methyl-2-(methylthio)-6-nitro-2H-1,3-benzothiazole-5-sulfonic acid; methyl sulfate Formula: C10H13N2O9S4- MolecularWeight: 433.47822

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(SC2=CC(=C(C=C21)S(=O)(=O)O)[N+](=O)[O-])SC.COS(=O)(=O)[O-]

Isomeric SMILES

CN1C(SC2=CC(=C(C=C21)S(=O)(=O)O)[N+](=O)[O-])SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C9H10N2O5S3.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/h3-4,9H,1-2H3,(H,14,15,16);1H3,(H,2,3,4)/p-1