methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium

Systemtic Name: methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium Openeye Name: methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium CAS Name: 3-methyl-2-(methylthio)-6-nitro-1,3-benzothiazol-3-ium; sulfuric acid methyl ester IUPAC Name: methyl hydrogen sulfate; 3-methyl-2-methylsulfanyl-6-nitro-1,3-benzothiazol-3-ium Traditional Name: 3-methyl-2-(methylthio)-6-nitro-1,3-benzothiazol-3-ium; sulfuric acid methyl ester Formula: C10H13N2O6S3+ MolecularWeight: 353.41502

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=C1C=CC(=C2)[N+](=O)[O-])SC.COS(=O)(=O)O

Isomeric SMILES

C[N+]1=C(SC2=C1C=CC(=C2)[N+](=O)[O-])SC.COS(=O)(=O)O

InChI

InChI=1S/C9H9N2O2S2.CH4O4S/c1-10-7-4-3-6(11(12)13)5-8(7)15-9(10)14-2;1-5-6(2,3)4/h3-5H,1-2H3;1H3,(H,2,3,4)/q+1;