3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2,3-dimethyl-6-(trifluoromethyl)-1-benzimidazol-3-iumyl]-1-propanesulfonate IUPAC Name: 3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2,3-dimethyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate Formula: C13H15F3N2O3S MolecularWeight: 336.33001

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C2=C(N1CCCS(=O)(=O)[O-])C=C(C=C2)C(F)(F)F)C

Isomeric SMILES

CC1=[N+](C2=C(N1CCCS(=O)(=O)[O-])C=C(C=C2)C(F)(F)F)C

InChI

InChI=1S/C13H15F3N2O3S/c1-9-17(2)11-5-4-10(13(14,15)16)8-12(11)18(9)6-3-7-22(19,20)21/h4-5,8H,3,6-7H2,1-2H3