2,2-difluoropropyl trifluoromethanesulfonate

C4H5F5O3S — CID 58747012

IUPAC2,2-difluoropropyl trifluoromethanesulfonate
SMILESCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c1-3(5,6)2-12-13(10,11)4(7,8)9/h2H2,1H3
InChIKeyPQTXBPSLBYWNRI-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.51
Rot. Bonds3

About 2,2-difluoropropyl trifluoromethanesulfonate

2,2-difluoropropyl trifluoromethanesulfonate (PubChem CID 58747012) has the molecular formula C4H5F5O3S and a molecular weight of 228.14 g/mol. Its IUPAC name is 2,2-difluoropropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-difluoropropyl trifluoromethanesulfonate
PubChem CID58747012
Molecular FormulaC4H5F5O3S
Molecular Weight228.14 g/mol
Exact Mass227.99
IUPAC Name2,2-difluoropropyl trifluoromethanesulfonate
SMILESCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c1-3(5,6)2-12-13(10,11)4(7,8)9/h2H2,1H3
InChIKeyPQTXBPSLBYWNRI-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.51
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'}

Analyze 2,2-difluoropropyl 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-difluoropropyl trifluoromethanesulfonate?
The IUPAC name of 2,2-difluoropropyl trifluoromethanesulfonate (CID 58747012) is 2,2-difluoropropyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2-difluoropropyl trifluoromethanesulfonate?
The canonical SMILES for 2,2-difluoropropyl trifluoromethanesulfonate is CC(F)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-difluoropropyl trifluoromethanesulfonate?
The InChIKey is PQTXBPSLBYWNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O3S/c1-3(5,6)2-12-13(10,11)4(7,8)9/h2H2,1H3.
What are the key properties of 2,2-difluoropropyl trifluoromethanesulfonate?
2,2-difluoropropyl trifluoromethanesulfonate has a molecular weight of 228.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl trifluoromethanesulfonate is sourced from PubChem (CID 58747012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).