4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate

C6H6F8O3S — CID 86612567

IUPAC4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F8O3S/c7-4(8,5(9,10)11)2-1-3-17-18(15,16)6(12,13)14/h1-3H2
InChIKeyBWSORUPSAGHRNI-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.83
Rot. Bonds5

About 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate

4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate (PubChem CID 86612567) has the molecular formula C6H6F8O3S and a molecular weight of 310.16 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate
PubChem CID86612567
Molecular FormulaC6H6F8O3S
Molecular Weight310.16 g/mol
Exact Mass309.99
IUPAC Name4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F8O3S/c7-4(8,5(9,10)11)2-1-3-17-18(15,16)6(12,13)14/h1-3H2
InChIKeyBWSORUPSAGHRNI-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H,1H-Heptafluorobutyl trifluoromethanesulphonate
CID 2774894
2,2,3,3-Tetrafluoropropyl trifluoromethanesulfonate
CID 3792475
2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexyl trifluoromethanesulfonate
CID 10928174
3,3,4,4,5,5,6,6,6-Nonafluorohexyl trifluoromethanesulfonate
CID 22465757
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
2,2,3,3,3-Pentafluoropropyl trifluoromethanesulfonate
CID 2776019
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012
2,2-Difluorobutyl trifluoromethanesulfonate
CID 58747013
2-Fluoropropyl trifluoromethanesulfonate
CID 91079943

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate (CID 86612567) is 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate is O=S(=O)(OCCCC(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate?
The InChIKey is BWSORUPSAGHRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F8O3S/c7-4(8,5(9,10)11)2-1-3-17-18(15,16)6(12,13)14/h1-3H2.
What are the key properties of 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate?
4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate has a molecular weight of 310.16 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl trifluoromethanesulfonate is sourced from PubChem (CID 86612567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).