1H-imidazol-3-ium;trifluoromethanesulfonate

C4H5F3N2O3S — CID 15376521

IUPAC1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7)
InChIKeyJNJFONBBNLVENC-UHFFFAOYSA-N
MW218.16 g/mol
LogP-0.12
Rot. Bonds

About 1H-imidazol-3-ium;trifluoromethanesulfonate

1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 15376521) has the molecular formula C4H5F3N2O3S and a molecular weight of 218.16 g/mol. Its IUPAC name is 1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID15376521
Molecular FormulaC4H5F3N2O3S
Molecular Weight218.16 g/mol
Exact Mass218.00
IUPAC Name1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1c[nH+]c[nH]1
InChIInChI=1S/C3H4N2.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7)
InChIKeyJNJFONBBNLVENC-UHFFFAOYSA-N
XLogP-0.12
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1H-imidazol-3-ium;trifluoromethanesulfonate (CID 15376521) is 1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1H-imidazol-3-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1c[nH+]c[nH]1.
What is the InChIKey of 1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is JNJFONBBNLVENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.CHF3O3S/c1-2-5-3-4-1;2-1(3,4)8(5,6)7/h1-3H,(H,4,5);(H,5,6,7).
What are the key properties of 1H-imidazol-3-ium;trifluoromethanesulfonate?
1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 218.16 g/mol, XLogP of -0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 15376521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).