1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate

C7H10F3N2O3S+ — CID 90750309

IUPAC1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1[nH]cc[n+]1C
InChIInChI=1S/C7H9F3N2O3S/c1-5(6-11-3-4-12(6)2)15-16(13,14)7(8,9)10/h3-5H,1-2H3/p+1
InChIKeyPDBITPNFZOIRHC-UHFFFAOYSA-O
MW259.23 g/mol
LogP0.77
Rot. Bonds3

About 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate

1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate (PubChem CID 90750309) has the molecular formula C7H10F3N2O3S+ and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate
PubChem CID90750309
Molecular FormulaC7H10F3N2O3S+
Molecular Weight259.23 g/mol
Exact Mass259.04
IUPAC Name1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate
SMILESCC(OS(=O)(=O)C(F)(F)F)c1[nH]cc[n+]1C
InChIInChI=1S/C7H9F3N2O3S/c1-5(6-11-3-4-12(6)2)15-16(13,14)7(8,9)10/h3-5H,1-2H3/p+1
InChIKeyPDBITPNFZOIRHC-UHFFFAOYSA-O
XLogP0.77
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.77
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate (CID 90750309) is 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate is CC(OS(=O)(=O)C(F)(F)F)c1[nH]cc[n+]1C.
What is the InChIKey of 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate?
The InChIKey is PDBITPNFZOIRHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9F3N2O3S/c1-5(6-11-3-4-12(6)2)15-16(13,14)7(8,9)10/h3-5H,1-2H3/p+1.
What are the key properties of 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate?
1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate has a molecular weight of 259.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 90750309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).