3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

C15H15F3N2O3S — CID 139803360

IUPAC3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
SMILESC#CC[n+]1c(C)n(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H15F3N2O3S/c1-3-7-19-11(2)20(8-4-9-24(21,22)23)14-10-12(15(16,17)18)5-6-13(14)19/h1,5-6,10H,4,7-9H2,2H3
InChIKeyFGBKRFMPLOXDDG-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.82
Rot. Bonds5

About 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 139803360) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
PubChem CID139803360
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
SMILESC#CC[n+]1c(C)n(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H15F3N2O3S/c1-3-7-19-11(2)20(8-4-9-24(21,22)23)14-10-12(15(16,17)18)5-6-13(14)19/h1,5-6,10H,4,7-9H2,2H3
InChIKeyFGBKRFMPLOXDDG-UHFFFAOYSA-N
XLogP1.82
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
CID 2783664
1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium
CID 148796992
3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
CID 20714947
1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium
CID 19763175
lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 59937620
3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
CID 59968266
3-[2-methyl-5-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]pentane-1-sulfonate
CID 171931505
3-[(2E)-2-[(E)-3-(1,3-dimethyl-5-piperidin-1-ylsulfonylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
CID 22895915
3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 20587236
1-ethyl-2-methyl-3-prop-2-enyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 3553469
1-(2-methoxyethyl)-4-prop-2-ynyl-6-(trifluoromethyl)quinoxaline-2,3-dione
CID 3620983
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate (CID 139803360) is 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate is C#CC[n+]1c(C)n(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
The InChIKey is FGBKRFMPLOXDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c1-3-7-19-11(2)20(8-4-9-24(21,22)23)14-10-12(15(16,17)18)5-6-13(14)19/h1,5-6,10H,4,7-9H2,2H3.
What are the key properties of 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 360.36 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 139803360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).