3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate

C8H13F3N2O3S — CID 11391671

IUPAC3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.CHF3O3S/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)8(5,6)7/h4,6-7H,2-3,5H2,1H3;(H,5,6,7)
InChIKeyGHEISAHCIHSFBA-UHFFFAOYSA-N
MW274.26 g/mol
LogP1.15
Rot. Bonds3

About 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate

3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 11391671) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID11391671
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.CHF3O3S/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)8(5,6)7/h4,6-7H,2-3,5H2,1H3;(H,5,6,7)
InChIKeyGHEISAHCIHSFBA-UHFFFAOYSA-N
XLogP1.15
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 11391671) is 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCCC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is GHEISAHCIHSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.CHF3O3S/c1-2-3-5-9-6-4-8-7-9;2-1(3,4)8(5,6)7/h4,6-7H,2-3,5H2,1H3;(H,5,6,7).
What are the key properties of 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 274.26 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 11391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).