structure of Methyl 4-chloro-3-(chlorosulfonyl)benzoate

Methyl 4-chloro-3-(chlorosulfonyl)benzoate

CAS No.: 1000933-19-6
M. Wt: 269.10200
M. Fa: C8H6Cl2O4S
InChI Key: SXAYTEZGGGOESJ-UHFFFAOYSA-N

Names and Identifiers of 1000933-19-6

CAS Number

1000933-19-6

EC Number

848-280-0

MDL Number

MFCD09816501

IUPAC Name

methyl 4-chloro-3-chlorosulfonylbenzoate

InChI

InChI=1S/C8H6Cl2O4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3

InChIKey

SXAYTEZGGGOESJ-UHFFFAOYSA-N

Canonical SMILES

COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)Cl

UNSPSC Code

12352100

Physical and chemical properties of 1000933-19-6

Exact Mass

267.93600

H Bond Acceptors

3

H Bond Donors

0

LogP

3.13490

Molecular Formula

C8H6Cl2O4S

Molecular Weight

269.10200

PSA

68.82000

Safety Information of 1000933-19-6

Pictograms

Signal Word

 Danger

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

Applications of 1000933-19-6

Methyl 4-chloro-3-(chlorosulfonyl)benzoate has several notable applications:

  • Organic Synthesis: It serves as an intermediate in the synthesis of more complex molecules, particularly in pharmaceutical development.
  • Flavoring Agent: Due to its unique sulfur-containing structure, it has been explored for use as a flavoring agent in food chemistry.
  • Chemical Reagents: The compound is utilized as a reagent in various organic reactions, including nucleophilic substitutions and coupling reactions.

These applications highlight its significance in both industrial and research contexts.

Interaction Studies of 1000933-19-6

Interaction studies involving methyl 4-chloro-3-(chlorosulfonyl)benzoate focus on its reactivity with biological targets. The compound's ability to inhibit specific enzymes suggests potential therapeutic applications. Further research may explore its interactions with various biomolecules to better understand its biological mechanisms and therapeutic potential.

Biological Activity of 1000933-19-6

Research indicates that methyl 4-chloro-3-(chlorosulfonyl)benzoate possesses potential biological activities. It has been investigated for its antimicrobial and anticancer properties, making it a candidate for further exploration in drug development. The compound's mechanism of action involves the inhibition of specific enzymes by binding to their active sites, which can disrupt various biochemical pathways.

Retrosynthesis analysis of 1000933-19-6

  • Route#1

    Cas:2494-79-3
    Cas:1000933-19-6