structure of Phenylmethanesulfonic acid

Phenylmethanesulfonic acid

CAS No.: 100-87-8
M. Wt: 172.20200
M. Fa: C7H8O3S
InChI Key: NIXKBAZVOQAHGC-UHFFFAOYSA-N

Names and Identifiers of Phenylmethanesulfonic acid

CAS Number

100-87-8

EC Number

202-897-6

IUPAC Name

phenylmethanesulfonic acid

InChI

InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)

InChIKey

NIXKBAZVOQAHGC-UHFFFAOYSA-N

Canonical SMILES

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

UNII

5BRP81V98H

Physical and chemical properties of Phenylmethanesulfonic acid

Density

1.385g/cm3

Exact Mass

172.01900

LogP

2.15520

Molecular Formula

C7H8O3S

Molecular Weight

172.20200

PSA

62.75000

Stability

TSA-94/30 WAS STABLE AGAINST CRYSTALLIZATION BELOW 50 °C

Vapour Pressure

0.0000034 [mmHg]

Applications of Phenylmethanesulfonic acid

Phenylmethanesulfonic acid has several applications across different fields:

  • Chemical Industry: Used as a reagent in organic synthesis and as an intermediate for producing other sulfonic acids.
  • Pharmaceuticals: It serves as a building block for various pharmaceuticals and biologically active compounds.
  • Analytical Chemistry: Employed in titrations and as a standard in various analytical techniques due to its known acidity.
  • Biochemistry: Utilized in enzyme assays and studies involving protein interactions due to its ability to modulate enzyme activity.

Interaction Studies of Phenylmethanesulfonic acid

Research has highlighted the interactions of phenylmethanesulfonic acid with various biological molecules:

  • Enzyme Inhibition: It has been shown to inhibit certain enzymes, which can be beneficial for studying enzyme kinetics and mechanisms.
  • Protein Binding: The compound may interact with proteins, affecting their structure and function, which is crucial for understanding biochemical pathways.

Further studies are needed to elucidate the full scope of interactions and their implications in biological systems.

Biological Activity of Phenylmethanesulfonic acid

Phenylmethanesulfonic acid exhibits various biological activities, primarily through its interactions with enzymes and proteins. It can act as an inhibitor or activator of specific enzymes, influencing metabolic pathways. The compound's acidic nature allows it to affect the ionization state of biomolecules, which can alter their function and stability under different pH conditions.

Additionally, studies have indicated that phenylmethanesulfonic acid may have potential therapeutic applications due to its ability to modulate biochemical pathways, although detailed mechanisms and effects on human health require further investigation.

Retrosynthesis analysis of Phenylmethanesulfonic acid

  • Route#1

    Cas:57267-76-2
    Cas:100-87-8
  • Route#2

    Cas:329-98-6
    Cas:100-87-8
  • Route#3

    Cas:16601-40-4
    Cas:64-19-7
    Cas:7722-84-1
    Cas:100-87-8