[2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate

C9H6F6O3S — CID 118938600

IUPAC[2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c10-7-3-1-6(2-4-7)8(11,12)5-18-19(16,17)9(13,14)15/h1-4H,5H2
InChIKeyBJSLDFZGNNHORG-UHFFFAOYSA-N
MW308.20 g/mol
LogP2.78
Rot. Bonds4

About [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate

[2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate (PubChem CID 118938600) has the molecular formula C9H6F6O3S and a molecular weight of 308.20 g/mol. Its IUPAC name is [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate
PubChem CID118938600
Molecular FormulaC9H6F6O3S
Molecular Weight308.20 g/mol
Exact Mass307.99
IUPAC Name[2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)(F)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C9H6F6O3S/c10-7-3-1-6(2-4-7)8(11,12)5-18-19(16,17)9(13,14)15/h1-4H,5H2
InChIKeyBJSLDFZGNNHORG-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate?
The IUPAC name of [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate (CID 118938600) is [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate is O=S(=O)(OCC(F)(F)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate?
The InChIKey is BJSLDFZGNNHORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O3S/c10-7-3-1-6(2-4-7)8(11,12)5-18-19(16,17)9(13,14)15/h1-4H,5H2.
What are the key properties of [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate?
[2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate has a molecular weight of 308.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-(4-fluorophenyl)ethyl] trifluoromethanesulfonate is sourced from PubChem (CID 118938600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).