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

C10H9F3N2O3S — CID 11323848

IUPAC3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2cc[nH]c2)cc1
InChIInChI=1S/C9H8N2.CHF3O3S/c1-2-4-9(5-3-1)11-7-6-10-8-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)
InChIKeyFKGZYFHAFBWWPJ-UHFFFAOYSA-N
MW294.25 g/mol
LogP1.34
Rot. Bonds1

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

3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 11323848) has the molecular formula C10H9F3N2O3S and a molecular weight of 294.25 g/mol. Its IUPAC name is 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID11323848
Molecular FormulaC10H9F3N2O3S
Molecular Weight294.25 g/mol
Exact Mass294.03
IUPAC Name3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2cc[nH]c2)cc1
InChIInChI=1S/C9H8N2.CHF3O3S/c1-2-4-9(5-3-1)11-7-6-10-8-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)
InChIKeyFKGZYFHAFBWWPJ-UHFFFAOYSA-N
XLogP1.34
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.34
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-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 11323848) is 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2cc[nH]c2)cc1.
What is the InChIKey of 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is FKGZYFHAFBWWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.CHF3O3S/c1-2-4-9(5-3-1)11-7-6-10-8-11;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7).
What are the key properties of 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 294.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 11323848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).