[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate

C8H4F14O6S2 — CID 88941026

IUPAC[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F14O6S2/c9-3(10,1-27-29(23,24)7(17,18)19)5(13,14)6(15,16)4(11,12)2-28-30(25,26)8(20,21)22/h1-2H2
InChIKeyUYOMDWJEZJHVBS-UHFFFAOYSA-N
MW526.22 g/mol
LogP3.26
Rot. Bonds9

About [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate

[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate (PubChem CID 88941026) has the molecular formula C8H4F14O6S2 and a molecular weight of 526.22 g/mol. Its IUPAC name is [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
PubChem CID88941026
Molecular FormulaC8H4F14O6S2
Molecular Weight526.22 g/mol
Exact Mass525.92
IUPAC Name[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H4F14O6S2/c9-3(10,1-27-29(23,24)7(17,18)19)5(13,14)6(15,16)4(11,12)2-28-30(25,26)8(20,21)22/h1-2H2
InChIKeyUYOMDWJEZJHVBS-UHFFFAOYSA-N
XLogP3.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
The IUPAC name of [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate (CID 88941026) is [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
The InChIKey is UYOMDWJEZJHVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F14O6S2/c9-3(10,1-27-29(23,24)7(17,18)19)5(13,14)6(15,16)4(11,12)2-28-30(25,26)8(20,21)22/h1-2H2.
What are the key properties of [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate has a molecular weight of 526.22 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate is sourced from PubChem (CID 88941026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).