2-(2-fluoroethylsulfonyl)propanoic acid

C5H9FO4S — CID 80694396

IUPAC2-(2-fluoroethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCF
InChIInChI=1S/C5H9FO4S/c1-4(5(7)8)11(9,10)3-2-6/h4H,2-3H2,1H3,(H,7,8)
InChIKeyVABDIUPHVDETAK-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.16
Rot. Bonds4

About 2-(2-fluoroethylsulfonyl)propanoic acid

2-(2-fluoroethylsulfonyl)propanoic acid (PubChem CID 80694396) has the molecular formula C5H9FO4S and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(2-fluoroethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-(2-fluoroethylsulfonyl)propanoic acid
PubChem CID80694396
Molecular FormulaC5H9FO4S
Molecular Weight184.19 g/mol
Exact Mass184.02
IUPAC Name2-(2-fluoroethylsulfonyl)propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)CCF
InChIInChI=1S/C5H9FO4S/c1-4(5(7)8)11(9,10)3-2-6/h4H,2-3H2,1H3,(H,7,8)
InChIKeyVABDIUPHVDETAK-UHFFFAOYSA-N
XLogP-0.16
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethylsulfonyl)propanoic acid?
The IUPAC name of 2-(2-fluoroethylsulfonyl)propanoic acid (CID 80694396) is 2-(2-fluoroethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-(2-fluoroethylsulfonyl)propanoic acid?
The canonical SMILES for 2-(2-fluoroethylsulfonyl)propanoic acid is CC(C(=O)O)S(=O)(=O)CCF.
What is the InChIKey of 2-(2-fluoroethylsulfonyl)propanoic acid?
The InChIKey is VABDIUPHVDETAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO4S/c1-4(5(7)8)11(9,10)3-2-6/h4H,2-3H2,1H3,(H,7,8).
What are the key properties of 2-(2-fluoroethylsulfonyl)propanoic acid?
2-(2-fluoroethylsulfonyl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethylsulfonyl)propanoic acid is sourced from PubChem (CID 80694396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).