2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid

C11H12F2O4S — CID 113428088

IUPAC2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H12F2O4S/c1-2-9(10(14)15)7-3-5-8(6-4-7)18(16,17)11(12)13/h3-6,9,11H,2H2,1H3,(H,14,15)
InChIKeyMGAIQZJEJGGBLX-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.26
Rot. Bonds5

About 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid

2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid (PubChem CID 113428088) has the molecular formula C11H12F2O4S and a molecular weight of 278.28 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
PubChem CID113428088
Molecular FormulaC11H12F2O4S
Molecular Weight278.28 g/mol
Exact Mass278.04
IUPAC Name2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C11H12F2O4S/c1-2-9(10(14)15)7-3-5-8(6-4-7)18(16,17)11(12)13/h3-6,9,11H,2H2,1H3,(H,14,15)
InChIKeyMGAIQZJEJGGBLX-UHFFFAOYSA-N
XLogP2.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-[4-(propan-2-ylsulfamoyl)phenyl]butanoic acid
CID 113428098
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-(4-nitrosophenyl)butanoic acid
CID 175674505
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
CID 23382710
1-(3-bromobutan-2-yl)-4-(difluoromethylsulfonyl)benzene
CID 63203702
3-[4-(difluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198079
2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
CID 141489530
2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride
CID 70571817

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid (CID 113428088) is 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid?
The InChIKey is MGAIQZJEJGGBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4S/c1-2-9(10(14)15)7-3-5-8(6-4-7)18(16,17)11(12)13/h3-6,9,11H,2H2,1H3,(H,14,15).
What are the key properties of 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid?
2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid has a molecular weight of 278.28 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)phenyl]butanoic acid is sourced from PubChem (CID 113428088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).