2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate

C6H8F6O6S2 — CID 87128153

IUPAC2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
SMILESCCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c1-2-4(18-20(15,16)6(10,11)12)3-17-19(13,14)5(7,8)9/h4H,2-3H2,1H3
InChIKeyQHDJNNJZOLOOPR-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.50
Rot. Bonds6

About 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate

2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate (PubChem CID 87128153) has the molecular formula C6H8F6O6S2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
PubChem CID87128153
Molecular FormulaC6H8F6O6S2
Molecular Weight354.25 g/mol
Exact Mass353.97
IUPAC Name2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
SMILESCCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H8F6O6S2/c1-2-4(18-20(15,16)6(10,11)12)3-17-19(13,14)5(7,8)9/h4H,2-3H2,1H3
InChIKeyQHDJNNJZOLOOPR-UHFFFAOYSA-N
XLogP1.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Bis(trifluoromethanesulfonic acid)propane-1,2-diyl ester
CID 13834638
Bis(trifluoromethanesulfonic acid)butane-2,3-diyl ester
CID 85394810
4-(Trifluoromethylsulfonyloxy)pentan-2-yl trifluoromethanesulfonate
CID 89439514
1,2-Bis(trifluoromethylsulfonyloxy)hexane
CID 11079474
(2,2,3,3-Tetrafluoro-4-methylsulfonyloxybutyl) methanesulfonate
CID 350628
3-(Trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate
CID 14143365
2-(2,2,2-Trifluoroethylsulfonyloxy)butyl 2,2,2-trifluoroethanesulfonate
CID 21102749
2-(2,2,3,3,3-Pentafluoropropylsulfonyloxy)butyl 2,2,3,3,3-pentafluoropropane-1-sulfonate
CID 21102750
2-(2,2,3,3,4,4,4-Heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 21102751
2-(2,2,2-Trifluoroethylsulfonyloxy)propyl 2,2,2-trifluoroethanesulfonate
CID 21102754
Aluminum;propan-2-olate;bis(trifluoromethanesulfonate)
CID 22992969
2-Tert-butylsulfonyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57676838

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate (CID 87128153) is 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate is CCC(COS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
The InChIKey is QHDJNNJZOLOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O6S2/c1-2-4(18-20(15,16)6(10,11)12)3-17-19(13,14)5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate?
2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate has a molecular weight of 354.25 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)butyl trifluoromethanesulfonate is sourced from PubChem (CID 87128153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).