4,4,4-trifluorobutyl trifluoromethanesulfonate

C5H6F6O3S — CID 44717369

IUPAC4,4,4-trifluorobutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c6-4(7,8)2-1-3-14-15(12,13)5(9,10)11/h1-3H2
InChIKeyRBNDTPRHAUMXNY-UHFFFAOYSA-N
MW260.15 g/mol
LogP2.20
Rot. Bonds4

About 4,4,4-trifluorobutyl trifluoromethanesulfonate

4,4,4-trifluorobutyl trifluoromethanesulfonate (PubChem CID 44717369) has the molecular formula C5H6F6O3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 4,4,4-trifluorobutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4,4,4-trifluorobutyl trifluoromethanesulfonate
PubChem CID44717369
Molecular FormulaC5H6F6O3S
Molecular Weight260.15 g/mol
Exact Mass259.99
IUPAC Name4,4,4-trifluorobutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c6-4(7,8)2-1-3-14-15(12,13)5(9,10)11/h1-3H2
InChIKeyRBNDTPRHAUMXNY-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4,4,4-trifluorobutyl 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 4,4,4-trifluorobutyl trifluoromethanesulfonate?
The IUPAC name of 4,4,4-trifluorobutyl trifluoromethanesulfonate (CID 44717369) is 4,4,4-trifluorobutyl trifluoromethanesulfonate.
What is the SMILES notation for 4,4,4-trifluorobutyl trifluoromethanesulfonate?
The canonical SMILES for 4,4,4-trifluorobutyl trifluoromethanesulfonate is O=S(=O)(OCCCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutyl trifluoromethanesulfonate?
The InChIKey is RBNDTPRHAUMXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O3S/c6-4(7,8)2-1-3-14-15(12,13)5(9,10)11/h1-3H2.
What are the key properties of 4,4,4-trifluorobutyl trifluoromethanesulfonate?
4,4,4-trifluorobutyl trifluoromethanesulfonate has a molecular weight of 260.15 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutyl trifluoromethanesulfonate is sourced from PubChem (CID 44717369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).