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

Systemtic Name: methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonic acid Openeye Name: methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonic acid CAS Name: 3-methyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonic acid; sulfuric acid methyl ester IUPAC Name: methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium-5-sulfonic acid Traditional Name: 3-methyl-2-(methylthio)-1,3-benzothiazol-3-ium-5-sulfonic acid; sulfuric acid methyl ester Formula: C10H14NO7S4+ MolecularWeight: 388.48066

Click to see the large picture

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)/p+1