3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate

C9H4F16O3S — CID 11294899

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F16O3S/c10-3(11,1-2-28-29(26,27)9(23,24)25)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2
InChIKeySQOCKHUMMBYDLR-UHFFFAOYSA-N
MW496.16 g/mol
LogP4.98
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate (PubChem CID 11294899) has the molecular formula C9H4F16O3S and a molecular weight of 496.16 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate
PubChem CID11294899
Molecular FormulaC9H4F16O3S
Molecular Weight496.16 g/mol
Exact Mass495.96
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H4F16O3S/c10-3(11,1-2-28-29(26,27)9(23,24)25)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2
InChIKeySQOCKHUMMBYDLR-UHFFFAOYSA-N
XLogP4.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.16
LogP ≤ 54.98
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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate (CID 11294899) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate is O=S(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate?
The InChIKey is SQOCKHUMMBYDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F16O3S/c10-3(11,1-2-28-29(26,27)9(23,24)25)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)22/h1-2H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate has a molecular weight of 496.16 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl trifluoromethanesulfonate is sourced from PubChem (CID 11294899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).