2,2-difluorobutyl trifluoromethanesulfonate

C5H7F5O3S — CID 58747013

IUPAC2,2-difluorobutyl trifluoromethanesulfonate
SMILESCCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F5O3S/c1-2-4(6,7)3-13-14(11,12)5(8,9)10/h2-3H2,1H3
InChIKeyHIMHOUQBZOKDSS-UHFFFAOYSA-N
MW242.16 g/mol
LogP1.90
Rot. Bonds4

About 2,2-difluorobutyl trifluoromethanesulfonate

2,2-difluorobutyl trifluoromethanesulfonate (PubChem CID 58747013) has the molecular formula C5H7F5O3S and a molecular weight of 242.16 g/mol. Its IUPAC name is 2,2-difluorobutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-difluorobutyl trifluoromethanesulfonate
PubChem CID58747013
Molecular FormulaC5H7F5O3S
Molecular Weight242.16 g/mol
Exact Mass242.00
IUPAC Name2,2-difluorobutyl trifluoromethanesulfonate
SMILESCCC(F)(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F5O3S/c1-2-4(6,7)3-13-14(11,12)5(8,9)10/h2-3H2,1H3
InChIKeyHIMHOUQBZOKDSS-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 51.90
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-difluorobutyl trifluoromethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1H,1H-Heptafluorobutyl trifluoromethanesulphonate
CID 2774894
2,2,3,3-Tetrafluoropropyl trifluoromethanesulfonate
CID 3792475
Butyl Trifluoromethanesulfonate
CID 10921660
1-Methylethyl 1,1,1-trifluoromethanesulfonate
CID 10877967
2-Fluoro-2-methylpropyl trifluoromethanesulfonate
CID 12165534
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
CID 95757136
Propyl triflate
CID 10965343
2,2,3,3,3-Pentafluoropropyl trifluoromethanesulfonate
CID 2776019
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
3,3,3-Trifluoropropyl methanesulfonate
CID 25210501
1,3-Difluoropropan-2-yl trifluoromethanesulfonate
CID 57115456
1, 1, 1-Trifluoropropan-2-yl trifluoromethanesulfonatc
CID 57445280

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutyl trifluoromethanesulfonate?
The IUPAC name of 2,2-difluorobutyl trifluoromethanesulfonate (CID 58747013) is 2,2-difluorobutyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2-difluorobutyl trifluoromethanesulfonate?
The canonical SMILES for 2,2-difluorobutyl trifluoromethanesulfonate is CCC(F)(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-difluorobutyl trifluoromethanesulfonate?
The InChIKey is HIMHOUQBZOKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F5O3S/c1-2-4(6,7)3-13-14(11,12)5(8,9)10/h2-3H2,1H3.
What are the key properties of 2,2-difluorobutyl trifluoromethanesulfonate?
2,2-difluorobutyl trifluoromethanesulfonate has a molecular weight of 242.16 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutyl trifluoromethanesulfonate is sourced from PubChem (CID 58747013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).