1-fluoroethyl trifluoromethanesulfonate

C3H4F4O3S — CID 87155543

IUPAC1-fluoroethyl trifluoromethanesulfonate
SMILESCC(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H4F4O3S/c1-2(4)10-11(8,9)3(5,6)7/h2H,1H3
InChIKeyQGECINZEJMCVSO-UHFFFAOYSA-N
MW196.12 g/mol
LogP1.17
Rot. Bonds2

About 1-fluoroethyl trifluoromethanesulfonate

1-fluoroethyl trifluoromethanesulfonate (PubChem CID 87155543) has the molecular formula C3H4F4O3S and a molecular weight of 196.12 g/mol. Its IUPAC name is 1-fluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-fluoroethyl trifluoromethanesulfonate
PubChem CID87155543
Molecular FormulaC3H4F4O3S
Molecular Weight196.12 g/mol
Exact Mass195.98
IUPAC Name1-fluoroethyl trifluoromethanesulfonate
SMILESCC(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H4F4O3S/c1-2(4)10-11(8,9)3(5,6)7/h2H,1H3
InChIKeyQGECINZEJMCVSO-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-fluoroethyl trifluoromethanesulfonate?
The IUPAC name of 1-fluoroethyl trifluoromethanesulfonate (CID 87155543) is 1-fluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 1-fluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 1-fluoroethyl trifluoromethanesulfonate is CC(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-fluoroethyl trifluoromethanesulfonate?
The InChIKey is QGECINZEJMCVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F4O3S/c1-2(4)10-11(8,9)3(5,6)7/h2H,1H3.
What are the key properties of 1-fluoroethyl trifluoromethanesulfonate?
1-fluoroethyl trifluoromethanesulfonate has a molecular weight of 196.12 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 87155543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).