trifluoromethyl 2-fluoroethanesulfonate

C3H4F4O3S — CID 175574783

IUPACtrifluoromethyl 2-fluoroethanesulfonate
SMILESO=S(=O)(CCF)OC(F)(F)F
InChIInChI=1S/C3H4F4O3S/c4-1-2-11(8,9)10-3(5,6)7/h1-2H2
InChIKeyQVCCTHCIMYHCIN-UHFFFAOYSA-N
MW196.12 g/mol
LogP0.82
Rot. Bonds3

About trifluoromethyl 2-fluoroethanesulfonate

trifluoromethyl 2-fluoroethanesulfonate (PubChem CID 175574783) has the molecular formula C3H4F4O3S and a molecular weight of 196.12 g/mol. Its IUPAC name is trifluoromethyl 2-fluoroethanesulfonate.

Molecular Properties

Compound Nametrifluoromethyl 2-fluoroethanesulfonate
PubChem CID175574783
Molecular FormulaC3H4F4O3S
Molecular Weight196.12 g/mol
Exact Mass195.98
IUPAC Nametrifluoromethyl 2-fluoroethanesulfonate
SMILESO=S(=O)(CCF)OC(F)(F)F
InChIInChI=1S/C3H4F4O3S/c4-1-2-11(8,9)10-3(5,6)7/h1-2H2
InChIKeyQVCCTHCIMYHCIN-UHFFFAOYSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

trifluoromethyl butane-1-sulfonate
CID 87163996
2-fluoroethyl trifluoromethyl sulfate
CID 166171758
2,2,2-trifluoroethyl trifluoromethyl sulfate
CID 21270370
trifluoromethyl 1,1-difluoroethanesulfonate
CID 174493572
trifluoromethyl difluoromethanesulfonate
CID 154354026
sodium;hydride;trifluoromethyl methanesulfonate
CID 174543711
lithium 2-fluoroethanesulfonate
CID 163830662
1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate
CID 175529337
trifluoro(trimethylsilylsulfonyloxy)methane
CID 15145415
3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
diethylazanium;trifluoromethyl sulfate
CID 139776218
1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium
CID 175529336

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-fluoroethanesulfonate?
The IUPAC name of trifluoromethyl 2-fluoroethanesulfonate (CID 175574783) is trifluoromethyl 2-fluoroethanesulfonate.
What is the SMILES notation for trifluoromethyl 2-fluoroethanesulfonate?
The canonical SMILES for trifluoromethyl 2-fluoroethanesulfonate is O=S(=O)(CCF)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 2-fluoroethanesulfonate?
The InChIKey is QVCCTHCIMYHCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F4O3S/c4-1-2-11(8,9)10-3(5,6)7/h1-2H2.
What are the key properties of trifluoromethyl 2-fluoroethanesulfonate?
trifluoromethyl 2-fluoroethanesulfonate has a molecular weight of 196.12 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-fluoroethanesulfonate is sourced from PubChem (CID 175574783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).