2-(trifluoromethoxy)ethyl trifluoromethanesulfonate

C4H4F6O4S — CID 10635181

IUPAC2-(trifluoromethoxy)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c5-3(6,7)13-1-2-14-15(11,12)4(8,9)10/h1-2H2
InChIKeyXNNJMXBWUMKLRR-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.39
Rot. Bonds4

About 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate

2-(trifluoromethoxy)ethyl trifluoromethanesulfonate (PubChem CID 10635181) has the molecular formula C4H4F6O4S and a molecular weight of 262.13 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl trifluoromethanesulfonate
PubChem CID10635181
Molecular FormulaC4H4F6O4S
Molecular Weight262.13 g/mol
Exact Mass261.97
IUPAC Name2-(trifluoromethoxy)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O4S/c5-3(6,7)13-1-2-14-15(11,12)4(8,9)10/h1-2H2
InChIKeyXNNJMXBWUMKLRR-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate (CID 10635181) is 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate is O=S(=O)(OCCOC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
The InChIKey is XNNJMXBWUMKLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O4S/c5-3(6,7)13-1-2-14-15(11,12)4(8,9)10/h1-2H2.
What are the key properties of 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate?
2-(trifluoromethoxy)ethyl trifluoromethanesulfonate has a molecular weight of 262.13 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 10635181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).