3,3,3-trifluoropropyl trifluoromethanesulfonate

C4H4F6O3S — CID 14132849

IUPAC3,3,3-trifluoropropyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c5-3(6,7)1-2-13-14(11,12)4(8,9)10/h1-2H2
InChIKeyCFROLHNCACAAOW-UHFFFAOYSA-N
MW246.13 g/mol
LogP1.80
Rot. Bonds3

About 3,3,3-trifluoropropyl trifluoromethanesulfonate

3,3,3-trifluoropropyl trifluoromethanesulfonate (PubChem CID 14132849) has the molecular formula C4H4F6O3S and a molecular weight of 246.13 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl trifluoromethanesulfonate
PubChem CID14132849
Molecular FormulaC4H4F6O3S
Molecular Weight246.13 g/mol
Exact Mass245.98
IUPAC Name3,3,3-trifluoropropyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O3S/c5-3(6,7)1-2-13-14(11,12)4(8,9)10/h1-2H2
InChIKeyCFROLHNCACAAOW-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.13
LogP ≤ 51.80
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 3,3,3-trifluoropropyl trifluoromethanesulfonate?
The IUPAC name of 3,3,3-trifluoropropyl trifluoromethanesulfonate (CID 14132849) is 3,3,3-trifluoropropyl trifluoromethanesulfonate.
What is the SMILES notation for 3,3,3-trifluoropropyl trifluoromethanesulfonate?
The canonical SMILES for 3,3,3-trifluoropropyl trifluoromethanesulfonate is O=S(=O)(OCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl trifluoromethanesulfonate?
The InChIKey is CFROLHNCACAAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O3S/c5-3(6,7)1-2-13-14(11,12)4(8,9)10/h1-2H2.
What are the key properties of 3,3,3-trifluoropropyl trifluoromethanesulfonate?
3,3,3-trifluoropropyl trifluoromethanesulfonate has a molecular weight of 246.13 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl trifluoromethanesulfonate is sourced from PubChem (CID 14132849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).