1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate

C9H6F4O3S — CID 86638714

IUPAC1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C9H6F4O3S/c1-6(7-4-2-3-5-8(7)10)16-17(14,15)9(11,12)13/h2-5H,1H2
InChIKeyJEZSFBRAIYOTAG-UHFFFAOYSA-N
MW270.20 g/mol
LogP2.66
Rot. Bonds3

About 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate

1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate (PubChem CID 86638714) has the molecular formula C9H6F4O3S and a molecular weight of 270.20 g/mol. Its IUPAC name is 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate
PubChem CID86638714
Molecular FormulaC9H6F4O3S
Molecular Weight270.20 g/mol
Exact Mass270.00
IUPAC Name1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccccc1F
InChIInChI=1S/C9H6F4O3S/c1-6(7-4-2-3-5-8(7)10)16-17(14,15)9(11,12)13/h2-5H,1H2
InChIKeyJEZSFBRAIYOTAG-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(2-fluorophenyl)ethenyl trifluoromethanesulfonate?
The IUPAC name of 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate (CID 86638714) is 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate?
The InChIKey is JEZSFBRAIYOTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3S/c1-6(7-4-2-3-5-8(7)10)16-17(14,15)9(11,12)13/h2-5H,1H2.
What are the key properties of 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate?
1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate has a molecular weight of 270.20 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 86638714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).