1-fluoroprop-2-enyl trifluoromethanesulfonate

C4H4F4O3S — CID 87507626

IUPAC1-fluoroprop-2-enyl trifluoromethanesulfonate
SMILESC=CC(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H4F4O3S/c1-2-3(5)11-12(9,10)4(6,7)8/h2-3H,1H2
InChIKeyLKOIQXHKSVWMQD-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.33
Rot. Bonds3

About 1-fluoroprop-2-enyl trifluoromethanesulfonate

1-fluoroprop-2-enyl trifluoromethanesulfonate (PubChem CID 87507626) has the molecular formula C4H4F4O3S and a molecular weight of 208.13 g/mol. Its IUPAC name is 1-fluoroprop-2-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-fluoroprop-2-enyl trifluoromethanesulfonate
PubChem CID87507626
Molecular FormulaC4H4F4O3S
Molecular Weight208.13 g/mol
Exact Mass207.98
IUPAC Name1-fluoroprop-2-enyl trifluoromethanesulfonate
SMILESC=CC(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H4F4O3S/c1-2-3(5)11-12(9,10)4(6,7)8/h2-3H,1H2
InChIKeyLKOIQXHKSVWMQD-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-fluoroprop-2-enyl trifluoromethanesulfonate?
The IUPAC name of 1-fluoroprop-2-enyl trifluoromethanesulfonate (CID 87507626) is 1-fluoroprop-2-enyl trifluoromethanesulfonate.
What is the SMILES notation for 1-fluoroprop-2-enyl trifluoromethanesulfonate?
The canonical SMILES for 1-fluoroprop-2-enyl trifluoromethanesulfonate is C=CC(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-fluoroprop-2-enyl trifluoromethanesulfonate?
The InChIKey is LKOIQXHKSVWMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F4O3S/c1-2-3(5)11-12(9,10)4(6,7)8/h2-3H,1H2.
What are the key properties of 1-fluoroprop-2-enyl trifluoromethanesulfonate?
1-fluoroprop-2-enyl trifluoromethanesulfonate has a molecular weight of 208.13 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroprop-2-enyl trifluoromethanesulfonate is sourced from PubChem (CID 87507626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).