2,2-difluoropent-4-enyl trifluoromethanesulfonate

C6H7F5O3S — CID 14049933

IUPAC2,2-difluoropent-4-enyl trifluoromethanesulfonate
SMILESC=CCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F5O3S/c1-2-3-5(7,8)4-14-15(12,13)6(9,10)11/h2H,1,3-4H2
InChIKeyQQDLKYJRCPBOGK-UHFFFAOYSA-N
MW254.18 g/mol
LogP2.06
Rot. Bonds5

About 2,2-difluoropent-4-enyl trifluoromethanesulfonate

2,2-difluoropent-4-enyl trifluoromethanesulfonate (PubChem CID 14049933) has the molecular formula C6H7F5O3S and a molecular weight of 254.18 g/mol. Its IUPAC name is 2,2-difluoropent-4-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-difluoropent-4-enyl trifluoromethanesulfonate
PubChem CID14049933
Molecular FormulaC6H7F5O3S
Molecular Weight254.18 g/mol
Exact Mass254.00
IUPAC Name2,2-difluoropent-4-enyl trifluoromethanesulfonate
SMILESC=CCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F5O3S/c1-2-3-5(7,8)4-14-15(12,13)6(9,10)11/h2H,1,3-4H2
InChIKeyQQDLKYJRCPBOGK-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 52.06
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'}

Analyze 2,2-difluoropent-4-enyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropent-4-enyl trifluoromethanesulfonate?
The IUPAC name of 2,2-difluoropent-4-enyl trifluoromethanesulfonate (CID 14049933) is 2,2-difluoropent-4-enyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2-difluoropent-4-enyl trifluoromethanesulfonate?
The canonical SMILES for 2,2-difluoropent-4-enyl trifluoromethanesulfonate is C=CCC(F)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-difluoropent-4-enyl trifluoromethanesulfonate?
The InChIKey is QQDLKYJRCPBOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5O3S/c1-2-3-5(7,8)4-14-15(12,13)6(9,10)11/h2H,1,3-4H2.
What are the key properties of 2,2-difluoropent-4-enyl trifluoromethanesulfonate?
2,2-difluoropent-4-enyl trifluoromethanesulfonate has a molecular weight of 254.18 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropent-4-enyl trifluoromethanesulfonate is sourced from PubChem (CID 14049933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).