3,3-difluoropentyl trifluoromethanesulfonate

C6H9F5O3S — CID 165088572

IUPAC3,3-difluoropentyl trifluoromethanesulfonate
SMILESCCC(F)(F)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F5O3S/c1-2-5(7,8)3-4-14-15(12,13)6(9,10)11/h2-4H2,1H3
InChIKeyWHTHCTILDFOFKM-UHFFFAOYSA-N
MW256.19 g/mol
LogP2.29
Rot. Bonds5

About 3,3-difluoropentyl trifluoromethanesulfonate

3,3-difluoropentyl trifluoromethanesulfonate (PubChem CID 165088572) has the molecular formula C6H9F5O3S and a molecular weight of 256.19 g/mol. Its IUPAC name is 3,3-difluoropentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3-difluoropentyl trifluoromethanesulfonate
PubChem CID165088572
Molecular FormulaC6H9F5O3S
Molecular Weight256.19 g/mol
Exact Mass256.02
IUPAC Name3,3-difluoropentyl trifluoromethanesulfonate
SMILESCCC(F)(F)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F5O3S/c1-2-5(7,8)3-4-14-15(12,13)6(9,10)11/h2-4H2,1H3
InChIKeyWHTHCTILDFOFKM-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 52.29
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'}

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Related Compounds

Butyl Trifluoromethanesulfonate
CID 10921660
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
CID 22465757
2-Fluoro-2-methylpropyl trifluoromethanesulfonate
CID 12165534
2,2,3,3,4,4,4-Heptafluorobutyl methanesulfonate
CID 95757136
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl methanesulfonate
CID 98463140
5-(Trifluoromethylsulfonyloxy)pentyl trifluoromethanesulfonate
CID 12642206
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
2,2-Difluorobutyl trifluoromethanesulfonate
CID 58747013
2-Fluoropropyl trifluoromethanesulfonate
CID 91079943
Methanesulfonic acid, trifluoro-, hexyl ester
CID 10889835
n-Pentyltriflate
CID 10987782
Butyl trifluoromethanesulfinate
CID 12024156

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropentyl trifluoromethanesulfonate?
The IUPAC name of 3,3-difluoropentyl trifluoromethanesulfonate (CID 165088572) is 3,3-difluoropentyl trifluoromethanesulfonate.
What is the SMILES notation for 3,3-difluoropentyl trifluoromethanesulfonate?
The canonical SMILES for 3,3-difluoropentyl trifluoromethanesulfonate is CCC(F)(F)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,3-difluoropentyl trifluoromethanesulfonate?
The InChIKey is WHTHCTILDFOFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F5O3S/c1-2-5(7,8)3-4-14-15(12,13)6(9,10)11/h2-4H2,1H3.
What are the key properties of 3,3-difluoropentyl trifluoromethanesulfonate?
3,3-difluoropentyl trifluoromethanesulfonate has a molecular weight of 256.19 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropentyl trifluoromethanesulfonate is sourced from PubChem (CID 165088572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).