S-[(4-Nitrophenyl)methyl] 4-methylbenzene-1-sulfonothioate

Base Information

• Chemical Name: S-[(4-Nitrophenyl)methyl] 4-methylbenzene-1-sulfonothioate
• CAS No.: 31378-00-4
• Molecular Formula: C14H13NO4S2
• Molecular Weight: 323.394
• ChEMBL ID: CHEMBL4867081
• DSSTox Substance ID: DTXSID20539302
• Wikidata: Q82415022
• Mol file: 31378-00-4.mol

Synonyms:CHEMBL4867081;31378-00-4;DTXSID20539302;S-[(4-Nitrophenyl)methyl] 4-methylbenzene-1-sulfonothioate;BDBM50571181

Chemical Property of S-[(4-Nitrophenyl)methyl] 4-methylbenzene-1-sulfonothioate

Chemical Property:

• PSA: 113.64000
• LogP: 5.12930
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 323.02860024
• Heavy Atom Count: 21
• Complexity: 439

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)SCC2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of S-[(4-Nitrophenyl)methyl] 4-methylbenzene-1-sulfonothioate

There total 5 articles about S-[(4-Nitrophenyl)methyl] 4-methylbenzene-1-sulfonothioate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 89.0%

sodium 4-methylbenzenesulfonothioate (3753-27-3) + 1-bromomethyl-4-nitro-benzene (100-11-8) → S-(4-nitrobenzyl) 4-methylbenzenesulfonothioate (31378-00-4)

Guidance literature:

In acetonitrile; Reflux;

DOI:10.1002/ejoc.201801181

Reference yield: 75.0%

potassium thiotosylate (28519-50-8) → S-(4-nitrobenzyl) 4-methylbenzenesulfonothioate (31378-00-4)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 3h;

DOI:10.1016/j.bmc.2021.116194

Reference yield:

sodium 4-methylbenzenesulfinate (824-79-3) → S-(4-nitrobenzyl) 4-methylbenzenesulfonothioate (31378-00-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfur / water; ethanol / 8 h / Reflux

2: acetonitrile / 20 °C / Reflux

With sulfur; In ethanol; water; acetonitrile;

DOI:10.1002/adsc.201901208

upstream raw materials:

1-bromomethyl-4-nitro-benzene

sodium 4-methylbenzenesulfonothioate

sodium 4-methylbenzenesulfinate

potassium thiotosylate

Downstream raw materials:

C₂₁H₁₈N₂O₆S₃

p-tolyl 9-fluorenyl sulfone

p-nitrobenzyl 9-(p-tolylsulfonyl)-9-fluorenyl trisulfide