3-(2,2-difluoroethylsulfonyl)butanoic acid

C6H10F2O4S — CID 66114567

IUPAC3-(2,2-difluoroethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CC(F)F
InChIInChI=1S/C6H10F2O4S/c1-4(2-6(9)10)13(11,12)3-5(7)8/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyGZIXPEHHVDITFO-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.53
Rot. Bonds5

About 3-(2,2-difluoroethylsulfonyl)butanoic acid

3-(2,2-difluoroethylsulfonyl)butanoic acid (PubChem CID 66114567) has the molecular formula C6H10F2O4S and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfonyl)butanoic acid
PubChem CID66114567
Molecular FormulaC6H10F2O4S
Molecular Weight216.20 g/mol
Exact Mass216.03
IUPAC Name3-(2,2-difluoroethylsulfonyl)butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)CC(F)F
InChIInChI=1S/C6H10F2O4S/c1-4(2-6(9)10)13(11,12)3-5(7)8/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyGZIXPEHHVDITFO-UHFFFAOYSA-N
XLogP0.53
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-fluoroethylsulfonyl)butanoic acid
CID 80695040
3-amino-3-propan-2-ylsulfonylpropanoic acid
CID 117037441
3-[2-(cyclopropylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 66114123
3-(4-phenylbutylsulfonyl)butanoic acid
CID 114333686
3-[3-(oxolan-2-yl)propylsulfonyl]butanoic acid
CID 66113895
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-[(5-chlorothiophen-2-yl)methylsulfonyl]butanoic acid
CID 66115690
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
3-amino-3-methylsulfonylpropanoic acid
CID 117037439
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfonyl)butanoic acid?
The IUPAC name of 3-(2,2-difluoroethylsulfonyl)butanoic acid (CID 66114567) is 3-(2,2-difluoroethylsulfonyl)butanoic acid.
What is the SMILES notation for 3-(2,2-difluoroethylsulfonyl)butanoic acid?
The canonical SMILES for 3-(2,2-difluoroethylsulfonyl)butanoic acid is CC(CC(=O)O)S(=O)(=O)CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylsulfonyl)butanoic acid?
The InChIKey is GZIXPEHHVDITFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O4S/c1-4(2-6(9)10)13(11,12)3-5(7)8/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-(2,2-difluoroethylsulfonyl)butanoic acid?
3-(2,2-difluoroethylsulfonyl)butanoic acid has a molecular weight of 216.20 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfonyl)butanoic acid is sourced from PubChem (CID 66114567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).