2-(trifluoromethylsulfonyl)butanoic acid

C5H7F3O4S — CID 105354450

IUPAC2-(trifluoromethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-2-3(4(9)10)13(11,12)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyOKGLODGBIWIDQR-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.78
Rot. Bonds3

About 2-(trifluoromethylsulfonyl)butanoic acid

2-(trifluoromethylsulfonyl)butanoic acid (PubChem CID 105354450) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyl)butanoic acid
PubChem CID105354450
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Name2-(trifluoromethylsulfonyl)butanoic acid
SMILESCCC(C(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-2-3(4(9)10)13(11,12)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyOKGLODGBIWIDQR-UHFFFAOYSA-N
XLogP0.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyl)butanoic acid?
The IUPAC name of 2-(trifluoromethylsulfonyl)butanoic acid (CID 105354450) is 2-(trifluoromethylsulfonyl)butanoic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyl)butanoic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyl)butanoic acid is CCC(C(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonyl)butanoic acid?
The InChIKey is OKGLODGBIWIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-2-3(4(9)10)13(11,12)5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-(trifluoromethylsulfonyl)butanoic acid?
2-(trifluoromethylsulfonyl)butanoic acid has a molecular weight of 220.17 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyl)butanoic acid is sourced from PubChem (CID 105354450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).