[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate

C5H2F10O4S — CID 18995392

IUPAC[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F10O4S/c6-2(7,19-4(11,12)3(8,9)10)1-18-20(16,17)5(13,14)15/h1H2
InChIKeyMQAWUIWIMRVVII-UHFFFAOYSA-N
MW348.11 g/mol
LogP2.62
Rot. Bonds5

About [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate

[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate (PubChem CID 18995392) has the molecular formula C5H2F10O4S and a molecular weight of 348.11 g/mol. Its IUPAC name is [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate
PubChem CID18995392
Molecular FormulaC5H2F10O4S
Molecular Weight348.11 g/mol
Exact Mass347.95
IUPAC Name[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F10O4S/c6-2(7,19-4(11,12)3(8,9)10)1-18-20(16,17)5(13,14)15/h1H2
InChIKeyMQAWUIWIMRVVII-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate (CID 18995392) is [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate?
The InChIKey is MQAWUIWIMRVVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F10O4S/c6-2(7,19-4(11,12)3(8,9)10)1-18-20(16,17)5(13,14)15/h1H2.
What are the key properties of [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate?
[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate has a molecular weight of 348.11 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).