3-(trifluoromethylsulfonyl)propanoic acid

C4H5F3O4S — CID 22376723

IUPAC3-(trifluoromethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c5-4(6,7)12(10,11)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyOIKOBHGDCJOQTF-UHFFFAOYSA-N
MW206.14 g/mol
LogP0.40
Rot. Bonds3

About 3-(trifluoromethylsulfonyl)propanoic acid

3-(trifluoromethylsulfonyl)propanoic acid (PubChem CID 22376723) has the molecular formula C4H5F3O4S and a molecular weight of 206.14 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)propanoic acid
PubChem CID22376723
Molecular FormulaC4H5F3O4S
Molecular Weight206.14 g/mol
Exact Mass205.99
IUPAC Name3-(trifluoromethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H5F3O4S/c5-4(6,7)12(10,11)2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyOIKOBHGDCJOQTF-UHFFFAOYSA-N
XLogP0.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.14
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
2-(3,3,3-Trifluoropropanesulfonyl)acetic acid
CID 57425798
FT-sulfone; C6H9F3O4S
CID 64555244
2-(2,2-Difluoroethanesulfonyl)aceticacid
CID 60921768
1,1-Dioxo-3-(trifluoromethyl)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
2-(1,2,2-Trifluoroethylsulfonyl)acetic acid
CID 20368666

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonyl)propanoic acid?
The IUPAC name of 3-(trifluoromethylsulfonyl)propanoic acid (CID 22376723) is 3-(trifluoromethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)propanoic acid?
The canonical SMILES for 3-(trifluoromethylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonyl)propanoic acid?
The InChIKey is OIKOBHGDCJOQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O4S/c5-4(6,7)12(10,11)2-1-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 3-(trifluoromethylsulfonyl)propanoic acid?
3-(trifluoromethylsulfonyl)propanoic acid has a molecular weight of 206.14 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)propanoic acid is sourced from PubChem (CID 22376723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).