1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate

C8H9F5O3S — CID 87273716

IUPAC1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C1CCC(F)(F)C1
InChIInChI=1S/C8H9F5O3S/c1-5(6-2-3-7(9,10)4-6)16-17(14,15)8(11,12)13/h6H,1-4H2
InChIKeyOGZPEJDFDQYYFT-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.80
Rot. Bonds3

About 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate

1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate (PubChem CID 87273716) has the molecular formula C8H9F5O3S and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate
PubChem CID87273716
Molecular FormulaC8H9F5O3S
Molecular Weight280.21 g/mol
Exact Mass280.02
IUPAC Name1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C1CCC(F)(F)C1
InChIInChI=1S/C8H9F5O3S/c1-5(6-2-3-7(9,10)4-6)16-17(14,15)8(11,12)13/h6H,1-4H2
InChIKeyOGZPEJDFDQYYFT-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.80
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-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate?
The IUPAC name of 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate (CID 87273716) is 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)C1CCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate?
The InChIKey is OGZPEJDFDQYYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O3S/c1-5(6-2-3-7(9,10)4-6)16-17(14,15)8(11,12)13/h6H,1-4H2.
What are the key properties of 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate?
1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate has a molecular weight of 280.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclopentyl)ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 87273716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).