3-(2-fluoroethylsulfonyl)butanoic acid

C6H11FO4S — CID 80695040

IUPAC3-(2-fluoroethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCF
InChIInChI=1S/C6H11FO4S/c1-5(4-6(8)9)12(10,11)3-2-7/h5H,2-4H2,1H3,(H,8,9)
InChIKeyOUBSRDQUZSSQEE-UHFFFAOYSA-N
MW198.21 g/mol
LogP0.23
Rot. Bonds5

About 3-(2-fluoroethylsulfonyl)butanoic acid

3-(2-fluoroethylsulfonyl)butanoic acid (PubChem CID 80695040) has the molecular formula C6H11FO4S and a molecular weight of 198.21 g/mol. Its IUPAC name is 3-(2-fluoroethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(2-fluoroethylsulfonyl)butanoic acid
PubChem CID80695040
Molecular FormulaC6H11FO4S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name3-(2-fluoroethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CCF
InChIInChI=1S/C6H11FO4S/c1-5(4-6(8)9)12(10,11)3-2-7/h5H,2-4H2,1H3,(H,8,9)
InChIKeyOUBSRDQUZSSQEE-UHFFFAOYSA-N
XLogP0.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-difluoroethylsulfonyl)butanoic acid
CID 66114567
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
3-(2-phenoxyethylsulfonyl)butanoic acid
CID 66113224
3-amino-3-propan-2-ylsulfonylpropanoic acid
CID 117037441
3-[3-(oxolan-2-yl)propylsulfonyl]butanoic acid
CID 66113895
3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 66114123
3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
CID 66114579
3-[(2-bromo-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 66115474
3-methylbutanoic acid
CID 20849036
3-[(4-bromothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115021
3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
CID 66115922
3-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115690

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethylsulfonyl)butanoic acid?
The IUPAC name of 3-(2-fluoroethylsulfonyl)butanoic acid (CID 80695040) is 3-(2-fluoroethylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(2-fluoroethylsulfonyl)butanoic acid?
The canonical SMILES for 3-(2-fluoroethylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)CCF.
What is the InChIKey of 3-(2-fluoroethylsulfonyl)butanoic acid?
The InChIKey is OUBSRDQUZSSQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO4S/c1-5(4-6(8)9)12(10,11)3-2-7/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-(2-fluoroethylsulfonyl)butanoic acid?
3-(2-fluoroethylsulfonyl)butanoic acid has a molecular weight of 198.21 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethylsulfonyl)butanoic acid is sourced from PubChem (CID 80695040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).