2-(2,2-difluoroethylsulfonyl)propanoic acid

C5H8F2O4S — CID 60921769

IUPAC2-(2,2-difluoroethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC(F)F
InChIInChI=1S/C5H8F2O4S/c1-3(5(8)9)12(10,11)2-4(6)7/h3-4H,2H2,1H3,(H,8,9)
InChIKeyXTNSNUIRJAHZGU-UHFFFAOYSA-N
MW202.18 g/mol
LogP0.14
Rot. Bonds4

About 2-(2,2-difluoroethylsulfonyl)propanoic acid

2-(2,2-difluoroethylsulfonyl)propanoic acid (PubChem CID 60921769) has the molecular formula C5H8F2O4S and a molecular weight of 202.18 g/mol. Its IUPAC name is 2-(2,2-difluoroethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylsulfonyl)propanoic acid
PubChem CID60921769
Molecular FormulaC5H8F2O4S
Molecular Weight202.18 g/mol
Exact Mass202.01
IUPAC Name2-(2,2-difluoroethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CC(F)F
InChIInChI=1S/C5H8F2O4S/c1-3(5(8)9)12(10,11)2-4(6)7/h3-4H,2H2,1H3,(H,8,9)
InChIKeyXTNSNUIRJAHZGU-UHFFFAOYSA-N
XLogP0.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,2-difluoroethylsulfonyl)propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(Butylsulphonyl)-propanoic acid
CID 4290313
3-(Methylsulfonyl)propanoic acid
CID 120308
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)propanoic acid
CID 86040710
2-(Propane-2-sulfonyl)acetic acid
CID 21501532
2-(Propane-2-sulfonyl)propanoic acid
CID 24692632
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
2-(Methylsulfonyl)propanoic acid
CID 19085957
2-(2,2,2-Trifluoroethanesulfonyl)acetic acid
CID 20574043
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
3-(Propylsulfonyl)propanoic Acid
CID 24711440

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylsulfonyl)propanoic acid?
The IUPAC name of 2-(2,2-difluoroethylsulfonyl)propanoic acid (CID 60921769) is 2-(2,2-difluoroethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethylsulfonyl)propanoic acid?
The canonical SMILES for 2-(2,2-difluoroethylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethylsulfonyl)propanoic acid?
The InChIKey is XTNSNUIRJAHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O4S/c1-3(5(8)9)12(10,11)2-4(6)7/h3-4H,2H2,1H3,(H,8,9).
What are the key properties of 2-(2,2-difluoroethylsulfonyl)propanoic acid?
2-(2,2-difluoroethylsulfonyl)propanoic acid has a molecular weight of 202.18 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylsulfonyl)propanoic acid is sourced from PubChem (CID 60921769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).