4,4,4-trifluoro-3-methylsulfonylbutanoic acid

C5H7F3O4S — CID 155155086

IUPAC4,4,4-trifluoro-3-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-13(11,12)3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyCKILITWSEYQITB-UHFFFAOYSA-N
MW220.17 g/mol
LogP0.44
Rot. Bonds3

About 4,4,4-trifluoro-3-methylsulfonylbutanoic acid

4,4,4-trifluoro-3-methylsulfonylbutanoic acid (PubChem CID 155155086) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylsulfonylbutanoic acid
PubChem CID155155086
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Name4,4,4-trifluoro-3-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-13(11,12)3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyCKILITWSEYQITB-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-3-methylsulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methylsulfonylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-methylsulfonylbutanoic acid (CID 155155086) is 4,4,4-trifluoro-3-methylsulfonylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-methylsulfonylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-methylsulfonylbutanoic acid is CS(=O)(=O)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylsulfonylbutanoic acid?
The InChIKey is CKILITWSEYQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-13(11,12)3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 4,4,4-trifluoro-3-methylsulfonylbutanoic acid?
4,4,4-trifluoro-3-methylsulfonylbutanoic acid has a molecular weight of 220.17 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methylsulfonylbutanoic acid is sourced from PubChem (CID 155155086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).