3-(difluoromethylsulfonyl)propanoic acid

C4H6F2O4S — CID 43423301

IUPAC3-(difluoromethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)C(F)F
InChIInChI=1S/C4H6F2O4S/c5-4(6)11(9,10)2-1-3(7)8/h4H,1-2H2,(H,7,8)
InChIKeyNVADVXYLYFJQFA-UHFFFAOYSA-N
MW188.15 g/mol
LogP0.10
Rot. Bonds4

About 3-(difluoromethylsulfonyl)propanoic acid

3-(difluoromethylsulfonyl)propanoic acid (PubChem CID 43423301) has the molecular formula C4H6F2O4S and a molecular weight of 188.15 g/mol. Its IUPAC name is 3-(difluoromethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(difluoromethylsulfonyl)propanoic acid
PubChem CID43423301
Molecular FormulaC4H6F2O4S
Molecular Weight188.15 g/mol
Exact Mass188.00
IUPAC Name3-(difluoromethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)C(F)F
InChIInChI=1S/C4H6F2O4S/c5-4(6)11(9,10)2-1-3(7)8/h4H,1-2H2,(H,7,8)
InChIKeyNVADVXYLYFJQFA-UHFFFAOYSA-N
XLogP0.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(difluoromethylsulfonyl)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-(Methylsulfonyl)propanoic acid
CID 120308
3-(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)propanoic acid
CID 86040710
2-(2,2,2-Trifluoroethanesulfonyl)acetic acid
CID 20574043
3-Trifluoromethanesulfonylpropanoic acid
CID 22376723
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
FT-sulfone; C6H9F3O4S
CID 64555244
2-(2,2-Difluoroethanesulfonyl)acetic acid
CID 60921768
1,1-Dioxo-3-(trifluoromethyl)-1lambda6-thietane-3-carboxylic acid
CID 105471915
4-Trifluoromethanesulfonylbutanoic acid
CID 165996881
2:2 Fluorotelomersulfonyl propanoic acid
CID 163324026
2,2,3,3-Tetrafluoro-3-methylsulfonylpropanoic acid
CID 13581308

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfonyl)propanoic acid?
The IUPAC name of 3-(difluoromethylsulfonyl)propanoic acid (CID 43423301) is 3-(difluoromethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(difluoromethylsulfonyl)propanoic acid?
The canonical SMILES for 3-(difluoromethylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)C(F)F.
What is the InChIKey of 3-(difluoromethylsulfonyl)propanoic acid?
The InChIKey is NVADVXYLYFJQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2O4S/c5-4(6)11(9,10)2-1-3(7)8/h4H,1-2H2,(H,7,8).
What are the key properties of 3-(difluoromethylsulfonyl)propanoic acid?
3-(difluoromethylsulfonyl)propanoic acid has a molecular weight of 188.15 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonyl)propanoic acid is sourced from PubChem (CID 43423301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).