5,6-dimethoxy-2,3-dimethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 5,6-dimethoxy-2,3-dimethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Openeye Name: 5,6-dimethoxy-2,3-dimethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate CAS Name: 5,6-dimethoxy-2,3-dimethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate IUPAC Name: 5,6-dimethoxy-2,3-dimethyl-1,3-benzothiazol-3-ium; 4-methylbenzenesulfonate Traditional Name: 5,6-dimethoxy-2,3-dimethyl-1,3-benzothiazol-3-ium tosylate Formula: C18H21NO5S2 MolecularWeight: 395.49304

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)C

InChI

InChI=1S/C11H14NO2S.C7H8O3S/c1-7-12(2)8-5-9(13-3)10(14-4)6-11(8)15-7;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1