3-(2-fluoroethylsulfonyl)propanoic acid

C5H9FO4S — CID 80694397

IUPAC3-(2-fluoroethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCF
InChIInChI=1S/C5H9FO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H,7,8)
InChIKeyJHGYWVCTZFBWFI-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.15
Rot. Bonds5

About 3-(2-fluoroethylsulfonyl)propanoic acid

3-(2-fluoroethylsulfonyl)propanoic acid (PubChem CID 80694397) has the molecular formula C5H9FO4S and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2-fluoroethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(2-fluoroethylsulfonyl)propanoic acid
PubChem CID80694397
Molecular FormulaC5H9FO4S
Molecular Weight184.19 g/mol
Exact Mass184.02
IUPAC Name3-(2-fluoroethylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCF
InChIInChI=1S/C5H9FO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H,7,8)
InChIKeyJHGYWVCTZFBWFI-UHFFFAOYSA-N
XLogP-0.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
3-(Ethenesulfonyl)propanoic acid
CID 13931129
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Propane-2-sulfonyl)propanoic acid
CID 24692632
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331
3-(Cyclopentanesulfonyl)propanoic acid
CID 24711582
3-(2-Carboxy-ethanesulfinyl)-propionic acid
CID 2828740

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethylsulfonyl)propanoic acid?
The IUPAC name of 3-(2-fluoroethylsulfonyl)propanoic acid (CID 80694397) is 3-(2-fluoroethylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(2-fluoroethylsulfonyl)propanoic acid?
The canonical SMILES for 3-(2-fluoroethylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)CCF.
What is the InChIKey of 3-(2-fluoroethylsulfonyl)propanoic acid?
The InChIKey is JHGYWVCTZFBWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO4S/c6-2-4-11(9,10)3-1-5(7)8/h1-4H2,(H,7,8).
What are the key properties of 3-(2-fluoroethylsulfonyl)propanoic acid?
3-(2-fluoroethylsulfonyl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethylsulfonyl)propanoic acid is sourced from PubChem (CID 80694397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).