2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid

C11H13FO4S — CID 79438904

IUPAC2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)c1ccccc1F
InChIInChI=1S/C11H13FO4S/c1-17(15,16)7-6-9(11(13)14)8-4-2-3-5-10(8)12/h2-5,9H,6-7H2,1H3,(H,13,14)
InChIKeyZQLPSWCODHIOQO-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.43
Rot. Bonds5

About 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid

2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid (PubChem CID 79438904) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
PubChem CID79438904
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Name2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)c1ccccc1F
InChIInChI=1S/C11H13FO4S/c1-17(15,16)7-6-9(11(13)14)8-4-2-3-5-10(8)12/h2-5,9H,6-7H2,1H3,(H,13,14)
InChIKeyZQLPSWCODHIOQO-UHFFFAOYSA-N
XLogP1.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-5-methylsulfonylpentanoic acid
CID 79438900
2-(2-fluorophenyl)-5-methylhexanoic acid
CID 79439797
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
4-amino-2-(2-fluorophenyl)butanoic acid
CID 82158228
2-(2-fluorophenyl)heptanoic acid
CID 79439623
5-ethoxy-2-(2-fluorophenyl)pentanoic acid
CID 79439803
2-(2-fluorophenyl)-3-methylsulfanylpropanoic acid
CID 117244463
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249
1-(1-chloro-4-methylsulfonylbutan-2-yl)-2-fluorobenzene
CID 79454374
2-(2-fluorophenyl)butanedioic acid
CID 50990542
[1-(2-fluorophenyl)-3-methylsulfonylpropyl]hydrazine
CID 114984642
2-(2-fluorophenyl)-5-(4-methylphenoxy)pentanoic acid
CID 82136618

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid (CID 79438904) is 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(C(=O)O)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid?
The InChIKey is ZQLPSWCODHIOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-17(15,16)7-6-9(11(13)14)8-4-2-3-5-10(8)12/h2-5,9H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid?
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 79438904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).