1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium

C9H8F3N2O2S+ — CID 177269932

IUPAC1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium
SMILESC[n+]1cn(S(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C9H8F3N2O2S/c1-13-6-14(17(15,16)9(10,11)12)8-5-3-2-4-7(8)13/h2-6H,1H3/q+1
InChIKeyWTQHXEXSYRLOAT-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.16
Rot. Bonds1

About 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium

1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium (PubChem CID 177269932) has the molecular formula C9H8F3N2O2S+ and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium
PubChem CID177269932
Molecular FormulaC9H8F3N2O2S+
Molecular Weight265.24 g/mol
Exact Mass265.03
IUPAC Name1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium
SMILESC[n+]1cn(S(=O)(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C9H8F3N2O2S/c1-13-6-14(17(15,16)9(10,11)12)8-5-3-2-4-7(8)13/h2-6H,1H3/q+1
InChIKeyWTQHXEXSYRLOAT-UHFFFAOYSA-N
XLogP1.16
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethylbenzimidazol-3-ium;hydrogen sulfate
CID 87937068
1-methyl-3-(methylsulfonylmethyl)benzimidazol-1-ium
CID 915028
bromomethane;1-ethyl-3-methylbenzimidazol-3-ium
CID 91100213
1-[4-(benzenesulfonyl)phenyl]-3-methylbenzimidazol-3-ium tetrafluoroborate
CID 86643574
1-ethyl-3-methylbenzimidazol-3-ium formate
CID 142755390
2-(3-methylbenzimidazol-3-ium-1-yl)acetaldehyde
CID 89178950
1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 132571997
adamantane-1-sulfonic acid;1,3-dimethylbenzimidazol-3-ium
CID 6611259
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
1-(1,3-dimethylbenzimidazol-3-ium-2-yl)sulfanylpropan-2-one;trifluoromethanesulfonate
CID 88506606
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The IUPAC name of 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium (CID 177269932) is 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium is C[n+]1cn(S(=O)(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium?
The InChIKey is WTQHXEXSYRLOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N2O2S/c1-13-6-14(17(15,16)9(10,11)12)8-5-3-2-4-7(8)13/h2-6H,1H3/q+1.
What are the key properties of 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium?
1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium has a molecular weight of 265.24 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethylsulfonyl)benzimidazol-1-ium is sourced from PubChem (CID 177269932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).