2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate

C6H3F11O3S — CID 2775891

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C6H3F11O3S/c7-2(8)4(11,12)5(13,14)3(9,10)1-20-21(18,19)6(15,16)17/h2H,1H2
InChIKeySTZVWKAVKFQLAU-UHFFFAOYSA-N
MW364.13 g/mol
LogP3.02
Rot. Bonds6

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

2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate (PubChem CID 2775891) has the molecular formula C6H3F11O3S and a molecular weight of 364.13 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate
PubChem CID2775891
Molecular FormulaC6H3F11O3S
Molecular Weight364.13 g/mol
Exact Mass363.96
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F
InChIInChI=1S/C6H3F11O3S/c7-2(8)4(11,12)5(13,14)3(9,10)1-20-21(18,19)6(15,16)17/h2H,1H2
InChIKeySTZVWKAVKFQLAU-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.13
LogP ≤ 53.02
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'}

Analyze 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate (CID 2775891) is 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate?
The InChIKey is STZVWKAVKFQLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F11O3S/c7-2(8)4(11,12)5(13,14)3(9,10)1-20-21(18,19)6(15,16)17/h2H,1H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate?
2,2,3,3,4,4,5,5-octafluoropentyl trifluoromethanesulfonate has a molecular weight of 364.13 g/mol, XLogP of 3.02, 6 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-octafluoropentyl trifluoromethanesulfonate is sourced from PubChem (CID 2775891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).