2,2-difluoroethoxy trifluoromethanesulfonate

C3H3F5O4S — CID 87215545

IUPAC2,2-difluoroethoxy trifluoromethanesulfonate
SMILESO=S(=O)(OOCC(F)F)C(F)(F)F
InChIInChI=1S/C3H3F5O4S/c4-2(5)1-11-12-13(9,10)3(6,7)8/h2H,1H2
InChIKeyZEWDKGHUDSSGHY-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.05
Rot. Bonds4

About 2,2-difluoroethoxy trifluoromethanesulfonate

2,2-difluoroethoxy trifluoromethanesulfonate (PubChem CID 87215545) has the molecular formula C3H3F5O4S and a molecular weight of 230.11 g/mol. Its IUPAC name is 2,2-difluoroethoxy trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-difluoroethoxy trifluoromethanesulfonate
PubChem CID87215545
Molecular FormulaC3H3F5O4S
Molecular Weight230.11 g/mol
Exact Mass229.97
IUPAC Name2,2-difluoroethoxy trifluoromethanesulfonate
SMILESO=S(=O)(OOCC(F)F)C(F)(F)F
InChIInChI=1S/C3H3F5O4S/c4-2(5)1-11-12-13(9,10)3(6,7)8/h2H,1H2
InChIKeyZEWDKGHUDSSGHY-UHFFFAOYSA-N
XLogP1.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethoxy trifluoromethanesulfonate?
The IUPAC name of 2,2-difluoroethoxy trifluoromethanesulfonate (CID 87215545) is 2,2-difluoroethoxy trifluoromethanesulfonate.
What is the SMILES notation for 2,2-difluoroethoxy trifluoromethanesulfonate?
The canonical SMILES for 2,2-difluoroethoxy trifluoromethanesulfonate is O=S(=O)(OOCC(F)F)C(F)(F)F.
What is the InChIKey of 2,2-difluoroethoxy trifluoromethanesulfonate?
The InChIKey is ZEWDKGHUDSSGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F5O4S/c4-2(5)1-11-12-13(9,10)3(6,7)8/h2H,1H2.
What are the key properties of 2,2-difluoroethoxy trifluoromethanesulfonate?
2,2-difluoroethoxy trifluoromethanesulfonate has a molecular weight of 230.11 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethoxy trifluoromethanesulfonate is sourced from PubChem (CID 87215545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).