2,2,2-trifluoroethanesulfonic acid

C2H3F3O3S — CID 3014047

IUPAC2,2,2-trifluoroethanesulfonic acid
SMILESO=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C2H3F3O3S/c3-2(4,5)1-9(6,7)8/h1H2,(H,6,7,8)
InChIKeyXGMDYIYCKWMWLY-UHFFFAOYSA-N
MW164.10 g/mol
LogP0.44
Rot. Bonds1

About 2,2,2-trifluoroethanesulfonic acid

2,2,2-trifluoroethanesulfonic acid (PubChem CID 3014047) has the molecular formula C2H3F3O3S and a molecular weight of 164.10 g/mol. Its IUPAC name is 2,2,2-trifluoroethanesulfonic acid.

Molecular Properties

Compound Name2,2,2-trifluoroethanesulfonic acid
PubChem CID3014047
Molecular FormulaC2H3F3O3S
Molecular Weight164.10 g/mol
Exact Mass163.98
IUPAC Name2,2,2-trifluoroethanesulfonic acid
SMILESO=S(=O)(O)CC(F)(F)F
InChIInChI=1S/C2H3F3O3S/c3-2(4,5)1-9(6,7)8/h1H2,(H,6,7,8)
InChIKeyXGMDYIYCKWMWLY-UHFFFAOYSA-N
XLogP0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.10
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoroethanesulfonyl chloride
CID 74242
Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
1,1,2,2-Tetrafluoroethanesulfonic acid
CID 10176391
1h-Tetrafluoroethanesulfonic acid
CID 53438102
Hexafluoro-isopropylsulfonic acid
CID 14637647
2-Fluoroethane-1-sulfonic acid
CID 18400379
2,2-Difluoroethanesulfonyl chloride
CID 50989405
1,1,2-Trifluoro-2-(pentafluoro-lambda6-sulfanyl)ethanesulfonic acid
CID 14508344
2,2,2-Trifluoroethanesulfinate
CID 21714686
FT-sulfonic_acid; C4H3F7O3S
CID 17973436
FT-sulfonic_acid; C3H3F5O3S
CID 18991895
Potassium;2,2,2-trifluoroethanesulfonate
CID 160880552

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethanesulfonic acid?
The IUPAC name of 2,2,2-trifluoroethanesulfonic acid (CID 3014047) is 2,2,2-trifluoroethanesulfonic acid.
What is the SMILES notation for 2,2,2-trifluoroethanesulfonic acid?
The canonical SMILES for 2,2,2-trifluoroethanesulfonic acid is O=S(=O)(O)CC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethanesulfonic acid?
The InChIKey is XGMDYIYCKWMWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3F3O3S/c3-2(4,5)1-9(6,7)8/h1H2,(H,6,7,8).
What are the key properties of 2,2,2-trifluoroethanesulfonic acid?
2,2,2-trifluoroethanesulfonic acid has a molecular weight of 164.10 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethanesulfonic acid is sourced from PubChem (CID 3014047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).