3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid

Systemtic Name: 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Openeye Name: 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid CAS Name: 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)-1-propanesulfonic acid IUPAC Name: 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Traditional Name: 3-(2,6-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid Formula: C12H16NO3S2+ MolecularWeight: 286.39034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)[N+](=C(S2)C)CCCS(=O)(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)[N+](=C(S2)C)CCCS(=O)(=O)O

InChI

InChI=1S/C12H15NO3S2/c1-9-4-5-11-12(8-9)17-10(2)13(11)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1