(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate

C11H10F3N2O3S+ — CID 91366849

IUPAC(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate
SMILESC[n+]1ccn(-c2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3N2O3S/c1-15-7-8-16(9-5-3-2-4-6-9)10(15)19-20(17,18)11(12,13)14/h2-8H,1H3/q+1
InChIKeyZXKUXTZQGRFWBW-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.53
Rot. Bonds3

About (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate

(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate (PubChem CID 91366849) has the molecular formula C11H10F3N2O3S+ and a molecular weight of 307.27 g/mol. Its IUPAC name is (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate
PubChem CID91366849
Molecular FormulaC11H10F3N2O3S+
Molecular Weight307.27 g/mol
Exact Mass307.04
IUPAC Name(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate
SMILESC[n+]1ccn(-c2ccccc2)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3N2O3S/c1-15-7-8-16(9-5-3-2-4-6-9)10(15)19-20(17,18)11(12,13)14/h2-8H,1H3/q+1
InChIKeyZXKUXTZQGRFWBW-UHFFFAOYSA-N
XLogP1.53
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.53
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The IUPAC name of (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate (CID 91366849) is (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate is C[n+]1ccn(-c2ccccc2)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
The InChIKey is ZXKUXTZQGRFWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N2O3S/c1-15-7-8-16(9-5-3-2-4-6-9)10(15)19-20(17,18)11(12,13)14/h2-8H,1H3/q+1.
What are the key properties of (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate?
(1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate has a molecular weight of 307.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenylimidazol-1-ium-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 91366849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).