1,1-difluoroethyl trifluoromethanesulfonate

C3H3F5O3S — CID 12599150

IUPAC1,1-difluoroethyl trifluoromethanesulfonate
SMILESCC(F)(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-2(4,5)11-12(9,10)3(6,7)8/h1H3
InChIKeyGNUKVRQUVNUSHQ-UHFFFAOYSA-N
MW214.11 g/mol
LogP1.47
Rot. Bonds2

About 1,1-difluoroethyl trifluoromethanesulfonate

1,1-difluoroethyl trifluoromethanesulfonate (PubChem CID 12599150) has the molecular formula C3H3F5O3S and a molecular weight of 214.11 g/mol. Its IUPAC name is 1,1-difluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1-difluoroethyl trifluoromethanesulfonate
PubChem CID12599150
Molecular FormulaC3H3F5O3S
Molecular Weight214.11 g/mol
Exact Mass213.97
IUPAC Name1,1-difluoroethyl trifluoromethanesulfonate
SMILESCC(F)(F)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H3F5O3S/c1-2(4,5)11-12(9,10)3(6,7)8/h1H3
InChIKeyGNUKVRQUVNUSHQ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 51.47
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
2,2-Difluoroethyl trifluoromethanesulfonate
CID 2774089
Trifluroethyltriflate
CID 22348126
Pentafluoroethyl trifluoromethanesulfonate
CID 13600912
1,1,2,2,2-Pentafluoroethyl methanesulfonate
CID 15629014
1,1,2-Trifluoroethoxy trifluoromethanesulfonate
CID 22464531
1,2,2-Trifluoroethyl trifluoromethanesulfonate
CID 22670335
1-Fluoroethyl trifluoromethanesulfonate
CID 87155543
1-Fluoroethenyl trifluoromethanesulfonate
CID 87156219
1,1,2,2-Tetrafluoropropyl trifluoromethanesulfonate
CID 87921921
1,1,2-Trifluoroethyl methanesulfonate
CID 88117054
1,2-Difluoroethyl trifluoromethanesulfonate
CID 88139873

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl trifluoromethanesulfonate?
The IUPAC name of 1,1-difluoroethyl trifluoromethanesulfonate (CID 12599150) is 1,1-difluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 1,1-difluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 1,1-difluoroethyl trifluoromethanesulfonate is CC(F)(F)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1-difluoroethyl trifluoromethanesulfonate?
The InChIKey is GNUKVRQUVNUSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O3S/c1-2(4,5)11-12(9,10)3(6,7)8/h1H3.
What are the key properties of 1,1-difluoroethyl trifluoromethanesulfonate?
1,1-difluoroethyl trifluoromethanesulfonate has a molecular weight of 214.11 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 12599150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).