2,2-difluoroethyl trifluoromethanesulfonate

C3H3F5O3S — CID 2774089

IUPAC2,2-difluoroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2
InChIKeyNKULBUOBGILEAR-UHFFFAOYSA-N
MW214.11 g/mol
LogP1.12
Rot. Bonds3

About 2,2-difluoroethyl trifluoromethanesulfonate

2,2-difluoroethyl trifluoromethanesulfonate (PubChem CID 2774089) has the molecular formula C3H3F5O3S and a molecular weight of 214.11 g/mol. Its IUPAC name is 2,2-difluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-difluoroethyl trifluoromethanesulfonate
PubChem CID2774089
Molecular FormulaC3H3F5O3S
Molecular Weight214.11 g/mol
Exact Mass213.97
IUPAC Name2,2-difluoroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2
InChIKeyNKULBUOBGILEAR-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoroethyl trifluoromethanesulfonate
CID 80366
1H,1H-Heptafluorobutyl trifluoromethanesulphonate
CID 2774894
Ethyl trifluoromethanesulphonate
CID 67924
2,2,3,3-Tetrafluoropropyl trifluoromethanesulfonate
CID 3792475
1,1-Difluoroethyl trifluoromethanesulfonate
CID 12599150
2,2,3,3,3-Pentafluoropropyl trifluoromethanesulfonate
CID 2776019
3,3,3-Trifluoropropyl trifluoromethanesulfonate
CID 14132849
2-Fluoroethyl trifluoromethanesulfonate
CID 13638935
Trifluroethyltriflate
CID 22348126
Trifluoromethane-sulfinic acid, 2,2,2-trifluoroethyl ester
CID 21732351
2-Bromo-2,2-difluoroethyl trifluoromethanesulfonate
CID 122164224
2-(18F)fluoranylethyl trifluoromethanesulfonate
CID 10943391

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl trifluoromethanesulfonate?
The IUPAC name of 2,2-difluoroethyl trifluoromethanesulfonate (CID 2774089) is 2,2-difluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 2,2-difluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 2,2-difluoroethyl trifluoromethanesulfonate is O=S(=O)(OCC(F)F)C(F)(F)F.
What is the InChIKey of 2,2-difluoroethyl trifluoromethanesulfonate?
The InChIKey is NKULBUOBGILEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O3S/c4-2(5)1-11-12(9,10)3(6,7)8/h2H,1H2.
What are the key properties of 2,2-difluoroethyl trifluoromethanesulfonate?
2,2-difluoroethyl trifluoromethanesulfonate has a molecular weight of 214.11 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 2774089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).