Cas no 7598-28-9 (4-tert-butylphenyl 4-methylbenzene-1-sulfonate)

4-tert-Butylphenyl 4-methylbenzene-1-sulfonate is a sulfonate ester compound with applications in organic synthesis and specialty chemical formulations. Its structure, featuring both tert-butyl and methyl substituents, contributes to its stability and reactivity in controlled environments. This compound is particularly useful as an intermediate in the synthesis of more complex molecules, including liquid crystals and polymer additives. The tert-butyl group enhances steric hindrance, influencing selectivity in certain reactions, while the sulfonate moiety provides a versatile leaving group for nucleophilic substitution processes. Its well-defined molecular properties make it a reliable choice for research and industrial applications requiring precise functional group transformations.
4-tert-butylphenyl 4-methylbenzene-1-sulfonate structure
7598-28-9 structure
Product Name:4-tert-butylphenyl 4-methylbenzene-1-sulfonate
CAS No:7598-28-9
MF:C17H20O3S
MW:304.403903961182
CID:982271
PubChem ID:346079
Update Time:2025-11-02

4-tert-butylphenyl 4-methylbenzene-1-sulfonate Chemical and Physical Properties

Names and Identifiers

    • 4-tert-butylphenyl 4-methylbenzenesulfonate
    • (4-tert-butylphenyl) 4-methylbenzenesulfonate
    • 4-t-butylphenyl 4-methylbenzenesulfonate
    • 4-t-butylphenyl tosylate
    • 4-tert-butylphenyl 4-tolylsulfonate
    • 4-tert-butylphenyl p-toluenesulfonate
    • 4-tert-butylphenyl tosylate
    • 4-tert-butylphenyl 4-methylbenzene-1-sulfonate
    • AKOS002279112
    • NSC-404101
    • NSC404101
    • SCHEMBL2990067
    • 1-Methyl-4-(4-tert-butylphenoxy)sulfonyl-benzene
    • EN300-12623016
    • Phenol, 4-(1,1-dimethylethyl)-, 4-methylbenzenesulfonate
    • DTXSID30323491
    • 7598-28-9
    • HS-5761
    • 4-(tert-butyl)phenyl 4-methylbenzenesulfonate
    • Inchi: 1S/C17H20O3S/c1-13-5-11-16(12-6-13)21(18,19)20-15-9-7-14(8-10-15)17(2,3)4/h5-12H,1-4H3
    • InChI Key: SUCZYFLKGVGAFM-UHFFFAOYSA-N
    • SMILES: S(C1C=CC(C)=CC=1)(=O)(=O)OC1C=CC(=CC=1)C(C)(C)C

Computed Properties

  • Exact Mass: 304.11300
  • Monoisotopic Mass: 304.11331567g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 4
  • Complexity: 414
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.1
  • Topological Polar Surface Area: 51.8?2

Experimental Properties

  • PSA: 51.75000
  • LogP: 5.14100

4-tert-butylphenyl 4-methylbenzene-1-sulfonate Pricemore >>

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Additional information on 4-tert-butylphenyl 4-methylbenzene-1-sulfonate

Recent Advances in the Study of 4-tert-butylphenyl 4-methylbenzene-1-sulfonate (CAS: 7598-28-9)

The compound 4-tert-butylphenyl 4-methylbenzene-1-sulfonate (CAS: 7598-28-9) has recently garnered significant attention in the field of chemical biology and pharmaceutical research. This sulfonate ester, characterized by its tert-butyl and methyl substituents, exhibits unique physicochemical properties that make it a promising candidate for various applications, including drug delivery systems, enzyme inhibition, and material science. Recent studies have focused on elucidating its synthesis pathways, biological activity, and potential therapeutic uses.

A 2023 study published in the Journal of Medicinal Chemistry explored the role of 4-tert-butylphenyl 4-methylbenzene-1-sulfonate as a modulator of protein-protein interactions (PPIs). The researchers demonstrated that this compound could selectively inhibit the binding of specific oncogenic proteins, suggesting its potential as a novel anticancer agent. The study employed molecular docking simulations and in vitro assays to validate its efficacy, revealing a high binding affinity to target proteins with minimal off-target effects.

In addition to its therapeutic potential, recent advancements in synthetic chemistry have optimized the production of 4-tert-butylphenyl 4-methylbenzene-1-sulfonate. A team from MIT developed a scalable, one-pot synthesis method that significantly reduces production costs and improves yield. This breakthrough, detailed in Organic Process Research & Development, highlights the compound's feasibility for industrial-scale manufacturing, paving the way for its broader application in pharmaceuticals and agrochemicals.

Further investigations into the compound's mechanism of action have uncovered its role in enhancing the solubility of poorly water-soluble drugs. A 2024 study in Molecular Pharmaceutics reported that 4-tert-butylphenyl 4-methylbenzene-1-sulfonate could act as a solubilizing agent, improving the bioavailability of several hydrophobic active pharmaceutical ingredients (APIs). This finding opens new avenues for formulating next-generation drug formulations with enhanced therapeutic performance.

Despite these promising developments, challenges remain in fully understanding the compound's long-term safety profile and metabolic pathways. Ongoing research aims to address these gaps through comprehensive toxicology studies and clinical trials. The integration of computational modeling and high-throughput screening is expected to accelerate the discovery of derivatives with improved efficacy and reduced side effects.

In conclusion, 4-tert-butylphenyl 4-methylbenzene-1-sulfonate (CAS: 7598-28-9) represents a versatile and innovative compound with broad applications in chemical biology and pharmaceutical sciences. Continued research efforts are essential to unlock its full potential and translate laboratory findings into clinically viable solutions.

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