structure of 3-[(4-Fluoro-4-methylsulfonyl)phenoxy]benzoic acid

3-[(4-Fluoro-4-methylsulfonyl)phenoxy]benzoic acid

CAS No.: 1000339-71-8
M. Wt: 310.297
M. Fa: C14H11FO5S
InChI Key: VCLVEORXSHEWDT-UHFFFAOYSA-N
Appearance: Solid

Names and Identifiers of 1000339-71-8

CAS Number

1000339-71-8

MDL Number

MFCD09264548

IUPAC Name

3-(4-fluoro-2-methylsulfonylphenoxy)benzoic acid

InChI

InChI=1S/C14H11FO5S/c1-21(18,19)13-8-10(15)5-6-12(13)20-11-4-2-3-9(7-11)14(16)17/h2-8H,1H3,(H,16,17)

InChIKey

VCLVEORXSHEWDT-UHFFFAOYSA-N

Canonical SMILES

CS(=O)(=O)C1=CC(F)=CC=C1OC1=CC=CC(C(=O)O)=C1

UNSPSC Code

12352100

Physical and chemical properties of 1000339-71-8

Boiling Point

508.0±50.0 °C at 760 mmHg

Density

1.4±0.1 g/cm3

Exact Mass

310.031128

Flash Point

261.0±30.1 °C

Index of Refraction

1.583

LogP

2.85

Melting Point

167 to 169°C

Molecular Formula

C14H11FO5S

Molecular Weight

310.297

Vapour Pressure

0.0±1.4 mmHg at 25°C

Safety Information of 1000339-71-8

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Applications of 1000339-71-8

3-[4-Fluoro-2-(methylsulphonyl)phenoxy]benzoic acid has several applications across various fields:

  • Medicinal Chemistry: It serves as a building block in the synthesis of pharmaceutical compounds targeting specific enzymes or receptors.
  • Materials Science: Its unique structural features make it useful in developing advanced materials, such as polymers and coatings.
  • Biological Studies: It acts as a probe in biochemical assays to study enzyme activity and protein-ligand interactions.
  • Industrial

Interaction Studies of 1000339-71-8

Interaction studies involving 3-[4-Fluoro-2-(methylsulphonyl)phenoxy]benzoic acid focus on its binding affinity with various enzymes and receptors. These studies are crucial for understanding its potential therapeutic effects and mechanisms of action in biological systems. The compound's ability to modulate enzyme activity or receptor interaction makes it valuable for drug discovery and development .

Biological Activity of 1000339-71-8

The biological activity of 3-[4-Fluoro-2-(methylsulphonyl)phenoxy]benzoic acid is primarily linked to its role as a biochemical probe in enzyme activity studies and protein-ligand interactions. Its structural features may enhance binding affinity and selectivity towards molecular targets, including kinases and G-protein coupled receptors. This interaction can influence various cellular pathways, potentially leading to therapeutic effects .