2,2-difluoro-3-methylsulfinylpropanoic acid

C4H6F2O3S — CID 165467565

IUPAC2,2-difluoro-3-methylsulfinylpropanoic acid
SMILESCS(=O)CC(F)(F)C(=O)O
InChIInChI=1S/C4H6F2O3S/c1-10(9)2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)
InChIKeyOHYFZNXZCHTOAR-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.08
Rot. Bonds3

About 2,2-difluoro-3-methylsulfinylpropanoic acid

2,2-difluoro-3-methylsulfinylpropanoic acid (PubChem CID 165467565) has the molecular formula C4H6F2O3S and a molecular weight of 172.15 g/mol. Its IUPAC name is 2,2-difluoro-3-methylsulfinylpropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-methylsulfinylpropanoic acid
PubChem CID165467565
Molecular FormulaC4H6F2O3S
Molecular Weight172.15 g/mol
Exact Mass172.00
IUPAC Name2,2-difluoro-3-methylsulfinylpropanoic acid
SMILESCS(=O)CC(F)(F)C(=O)O
InChIInChI=1S/C4H6F2O3S/c1-10(9)2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)
InChIKeyOHYFZNXZCHTOAR-UHFFFAOYSA-N
XLogP0.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2-difluoro-3-methylsulfinylpropanoic 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 2,2-difluoro-3-methylsulfinylpropanoic acid?
The IUPAC name of 2,2-difluoro-3-methylsulfinylpropanoic acid (CID 165467565) is 2,2-difluoro-3-methylsulfinylpropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-methylsulfinylpropanoic acid?
The canonical SMILES for 2,2-difluoro-3-methylsulfinylpropanoic acid is CS(=O)CC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-methylsulfinylpropanoic acid?
The InChIKey is OHYFZNXZCHTOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O3S/c1-10(9)2-4(5,6)3(7)8/h2H2,1H3,(H,7,8).
What are the key properties of 2,2-difluoro-3-methylsulfinylpropanoic acid?
2,2-difluoro-3-methylsulfinylpropanoic acid has a molecular weight of 172.15 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methylsulfinylpropanoic acid is sourced from PubChem (CID 165467565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).