87001-32-9

Basic information

• Product Name: 4-(BENZYLOXY)BENZENE-1-SULFONYL CHLORIDE
• Synonyms: 4-BENZYLOXY-BENZENESULFONYL CHLORIDE;4-(BENZYLOXY)BENZENE-1-SULFONYL CHLORIDE
• CAS NO: 87001-32-9
• Molecular Formula: C₁₃H₁₁ClO₃S
• Molecular Weight: 282.74
• Mol File: 87001-32-9.mol
• Article Data: 29

Chemical Properties

• Melting Point: 0°C
• Boiling Point: 0°C
• Flash Point: 0°C
• Appearance: /
• Density: 1.341
• Vapor Pressure: 4.23E-07mmHg at 25°C
• Refractive Index: 1.593
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• CAS DataBase Reference: 4-(BENZYLOXY)BENZENE-1-SULFONYL CHLORIDE(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(BENZYLOXY)BENZENE-1-SULFONYL CHLORIDE(87001-32-9)
• EPA Substance Registry System: 4-(BENZYLOXY)BENZENE-1-SULFONYL CHLORIDE(87001-32-9)

Safety Data

• Statements: 34-43
• Safety Statements: 26-36/37/39-36/37
• RIDADR: 3261
• Hazardous Substances Data: 87001-32-9(Hazardous Substances Data)

Usage

General Description

4-(Benzyloxy)benzene-1-sulfonyl chloride is a chemical compound with the formula C14H13ClO3S. It is an organic compound used as a reagent in various chemical reactions, particularly in the field of organic synthesis. 4-(Benzyloxy)benzene-1-sulfonyl chloride contains a benzene ring with a benzyloxy group and a sulfonyl chloride functional group. It is commonly used in the synthesis of pharmaceuticals, agrochemicals, and other organic compounds. 4-(Benzyloxy)benzene-1-sulfonyl chloride is known for its ability to act as a strong electrophile, making it useful for reactions such as aromatic substitutions and additions to alkenes. It is important to handle this compound with care, as it is corrosive and can cause irritation to the skin, eyes, and respiratory system.

InChI:InChI=1/C13H11ClO3S/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2

Upstream product

• 106-41-2 4-bromo-phenol 
• 6793-92-6 p-benzyloxyphenylbromide 
• 95309-80-1 1-benzylsulfanyl-4-benzyloxy-benzene 
• 111712-04-0 4-phenylmethoxybenzenesulfonic acid sodium salt 
• 68-12-2 N,N-dimethyl-formamide 
• 179246-19-6 bis{4-[(phenylmethyl)oxy]phenyl} disulfide 
• 946-80-5 (benzyloxy)benzene 
• 100-39-0 benzyl bromide 
• 98-67-9 p-hydoroxybenzenesulfonic acid 
• 825-90-1 sodium p-hydroxybenzenesulfonate 
• 5950-16-3 4-(benzyloxy)benzenesulfonic acid 

Downstream Products

• 329041-19-2 [4-benzyloxybenzenesulfonylamino]-acetic acid tert-butyl ester 
• 911067-22-6 {(1S,2R)-1-Benzyl-3-[(4-benzyloxy-benzenesulfonyl)-isobutyl-amino]-2-hydroxy-propyl}-carbamic acid tert-butyl ester 
• 937802-42-1 C₁₇H₁₉NO₄S 
• 726186-69-2 (2R,4'R,4S,5'S)-(benzyloxybenzenesulfonylamino)-(2',2',2,2-tetramethyl-[4',4]bis[[1,3]dioxolanyl]-5'-yl)-acetic acid methyl ester 
• 1234367-44-2 diethyl 4-((4-(benzyloxy)phenylsulfonamido)methyl)benzylphosphonate 

Relevant articles and documents

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Fragment-Based Design, Synthesis, and Biological Evaluation of 1-Substituted-indole-2-carboxylic Acids as Selective Mcl-1 Inhibitors

Based on a known selective Mcl-1 inhibitor, 6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carboxylic acid, we applied a fragment-based approach to obtain new molecules that extended into the p1 pocket of the BH3 groove and then exhibited binding selectivity for the Mcl-1 over the Bcl-2 protein. After we deconstructed the 1H-indole-2-carboxylic acid from the parental molecule, a benzenesulfonyl was substituted at the 1-position to adopt a geometry preferred for accessing the p1 pocket according to the binding mode of the parental molecule identified by X-ray crystallography. A linear relationship between the free energy of ligand binding (ΔG) and the count of non-hydrogen heavy atoms (HAC) was maintained during the molecular growing to occupy the p1 pocket. Finally, we not only obtained compound 12 with a 7.5-fold selectivity to Mcl-1 (Ki = 0.48 μM by fluorescence polarization) over Bcl-2 (Ki = 3.6 μM), but also provided evidence that additional occupation of the p1 pocket is more favorable for Mcl-1 than for Bcl-2 binding, and contributes more to Mcl-1 inhibition than occupation of the p2 pocket. Compound 12 exhibited a selective killing ability on Mcl-1-dependent cancer cells.