[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate

C11H2F22O5S — CID 18995457

IUPAC[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H2F22O5S/c12-2(13,1-36-39(34,35)11(31,32)33)37-9(27,28)10(29,30)38-8(25,26)6(20,21)4(16,17)3(14,15)5(18,19)7(22,23)24/h1H2
InChIKeyJENMISFTRDNEJW-UHFFFAOYSA-N
MW664.15 g/mol
LogP6.36
Rot. Bonds12

About [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate

[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate (PubChem CID 18995457) has the molecular formula C11H2F22O5S and a molecular weight of 664.15 g/mol. Its IUPAC name is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate
PubChem CID18995457
Molecular FormulaC11H2F22O5S
Molecular Weight664.15 g/mol
Exact Mass663.93
IUPAC Name[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H2F22O5S/c12-2(13,1-36-39(34,35)11(31,32)33)37-9(27,28)10(29,30)38-8(25,26)6(20,21)4(16,17)3(14,15)5(18,19)7(22,23)24/h1H2
InChIKeyJENMISFTRDNEJW-UHFFFAOYSA-N
XLogP6.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.15
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate?
The IUPAC name of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate (CID 18995457) is [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)OC(F)(F)C(F)(F)OC(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 [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate?
The InChIKey is JENMISFTRDNEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F22O5S/c12-2(13,1-36-39(34,35)11(31,32)33)37-9(27,28)10(29,30)38-8(25,26)6(20,21)4(16,17)3(14,15)5(18,19)7(22,23)24/h1H2.
What are the key properties of [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate?
[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate has a molecular weight of 664.15 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethoxy]ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 18995457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).