4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate

C6H8F6O6S2 — CID 11002703

IUPAC4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c7-5(8,9)19(13,14)17-3-1-2-4-18-20(15,16)6(10,11)12/h1-4H2
InChIKeyDMELKSCHWNDMLR-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.50
Rot. Bonds7

About 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate

4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate (PubChem CID 11002703) has the molecular formula C6H8F6O6S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
PubChem CID11002703
Molecular FormulaC6H8F6O6S2
Molecular Weight354.25 g/mol
Exact Mass353.97
IUPAC Name4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c7-5(8,9)19(13,14)17-3-1-2-4-18-20(15,16)6(10,11)12/h1-4H2
InChIKeyDMELKSCHWNDMLR-UHFFFAOYSA-N
XLogP1.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(trifluoromethylsulfonyloxy)butyl 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

1,4-Butanediol di-2,2,2-trifluoroethanesulfonate
CID 164027
1,3-Bis(trifluoromethylsulfonyloxy)propane
CID 10712156
5-(Trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
CID 12642206
2,2,3,3-Tetrafluorobutane-1,4-diyl bis(trifluoromethanesulfonate)
CID 14943853
1,4-Bis(fluoromethanesulfonyloxy)-butane
CID 365755
1,4-Bis(trifluoromethylsulfanyloxy)butane
CID 134882584
(2,2,3,3-Tetrafluoro-4-methylsulfonyloxybutyl) methanesulfonate
CID 350628
1,4-Bis-methanesulfonyloxy-2,2-difluorobutane
CID 19860691
4-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102796
4-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102797
4-(2,2,3,3,4,4-Hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
CID 21102800
4-(2,2,3,3-Tetrafluoropropylsulfonyloxy)butyl 2,2,3,3-tetrafluoropropane-1-sulfonate
CID 21102801

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate (CID 11002703) is 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate is O=S(=O)(OCCCCOS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The InChIKey is DMELKSCHWNDMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O6S2/c7-5(8,9)19(13,14)17-3-1-2-4-18-20(15,16)6(10,11)12/h1-4H2.
What are the key properties of 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate has a molecular weight of 354.25 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate is sourced from PubChem (CID 11002703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).