1,1,2-trifluoroethyl trifluoromethanesulfonate

C3H2F6O3S — CID 22348126

IUPAC1,1,2-trifluoroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)(F)CF)C(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-1-2(5,6)12-13(10,11)3(7,8)9/h1H2
InChIKeyQWEUXTUVHDTAAY-UHFFFAOYSA-N
MW232.10 g/mol
LogP1.41
Rot. Bonds3

About 1,1,2-trifluoroethyl trifluoromethanesulfonate

1,1,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 22348126) has the molecular formula C3H2F6O3S and a molecular weight of 232.10 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID22348126
Molecular FormulaC3H2F6O3S
Molecular Weight232.10 g/mol
Exact Mass231.96
IUPAC Name1,1,2-trifluoroethyl trifluoromethanesulfonate
SMILESO=S(=O)(OC(F)(F)CF)C(F)(F)F
InChIInChI=1S/C3H2F6O3S/c4-1-2(5,6)12-13(10,11)3(7,8)9/h1H2
InChIKeyQWEUXTUVHDTAAY-UHFFFAOYSA-N
XLogP1.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.10
LogP ≤ 51.41
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 1,1,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of 1,1,2-trifluoroethyl trifluoromethanesulfonate (CID 22348126) is 1,1,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 1,1,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 1,1,2-trifluoroethyl trifluoromethanesulfonate is O=S(=O)(OC(F)(F)CF)C(F)(F)F.
What is the InChIKey of 1,1,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is QWEUXTUVHDTAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2F6O3S/c4-1-2(5,6)12-13(10,11)3(7,8)9/h1H2.
What are the key properties of 1,1,2-trifluoroethyl trifluoromethanesulfonate?
1,1,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 232.10 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 22348126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).