(2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate

C5H8F4O4S — CID 154342820

IUPAC(2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate
SMILESCCOC(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F4O4S/c1-2-12-4(6)3-13-14(10,11)5(7,8)9/h4H,2-3H2,1H3
InChIKeyGDURIPARWFZVHI-UHFFFAOYSA-N
MW240.17 g/mol
LogP1.18
Rot. Bonds5

About (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate

(2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate (PubChem CID 154342820) has the molecular formula C5H8F4O4S and a molecular weight of 240.17 g/mol. Its IUPAC name is (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate
PubChem CID154342820
Molecular FormulaC5H8F4O4S
Molecular Weight240.17 g/mol
Exact Mass240.01
IUPAC Name(2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate
SMILESCCOC(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F4O4S/c1-2-12-4(6)3-13-14(10,11)5(7,8)9/h4H,2-3H2,1H3
InChIKeyGDURIPARWFZVHI-UHFFFAOYSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxy-2-fluoroethyl) trifluoromethanesulfonate?
The IUPAC name of (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate (CID 154342820) is (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate?
The canonical SMILES for (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate is CCOC(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate?
The InChIKey is GDURIPARWFZVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F4O4S/c1-2-12-4(6)3-13-14(10,11)5(7,8)9/h4H,2-3H2,1H3.
What are the key properties of (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate?
(2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate has a molecular weight of 240.17 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-fluoroethyl) trifluoromethanesulfonate is sourced from PubChem (CID 154342820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).