2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate

C6H2F12O3S — CID 58879040

IUPAC2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-2(8,1-21-22(19,20)6(16,17)18)3(9,10)4(11,12)5(13,14)15/h1H2
InChIKeyPUPVPFILSPDTAC-UHFFFAOYSA-N
MW382.12 g/mol
LogP3.32
Rot. Bonds5

About 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate

2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate (PubChem CID 58879040) has the molecular formula C6H2F12O3S and a molecular weight of 382.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate
PubChem CID58879040
Molecular FormulaC6H2F12O3S
Molecular Weight382.12 g/mol
Exact Mass381.95
IUPAC Name2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H2F12O3S/c7-2(8,1-21-22(19,20)6(16,17)18)3(9,10)4(11,12)5(13,14)15/h1H2
InChIKeyPUPVPFILSPDTAC-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate (CID 58879040) is 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate?
The InChIKey is PUPVPFILSPDTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F12O3S/c7-2(8,1-21-22(19,20)6(16,17)18)3(9,10)4(11,12)5(13,14)15/h1H2.
What are the key properties of 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate?
2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate has a molecular weight of 382.12 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,5-nonafluoropentyl trifluoromethanesulfonate is sourced from PubChem (CID 58879040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).