Description

Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl- (CAS No. 62592-39-6) is a high-purity sulfonic acid derivative with the molecular formula C₁₂H₁₅NO₆S. This specialized compound features a unique benzenesulfonic acid backbone substituted with a 1,3-dioxobutylamino group and methoxy and methyl functionalities at the 5- and 2-positions, respectively. Its structural complexity makes it invaluable for advanced organic synthesis, pharmaceutical research, and materials science applications. With a molecular weight of 301.32 g/mol, this reagent is rigorously tested to meet analytical standards, ensuring reproducibility in research and industrial processes. Available in various quantities, it is supplied with detailed technical documentation, including HPLC purity reports and NMR spectra.

Properties

• CAS Number: 62592-39-6
• Complexity: 469
• IUPAC Name: 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
• InChI: InChI=1S/C12H15NO6S/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18)
• InChI Key: YTSYXEDYBAQECZ-UHFFFAOYSA-N
• Exact Mass: 301.06200837
• Molecular Formula: C12H15NO6S
• Molecular Weight: 301.32
• SMILES: CC1=CC(=C(C=C1S(=O)(=O)O)OC)NC(=O)CC(=O)C
• Topological: 118
• Monoisotopic Mass: 301.06200837
• Synonyms: Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, Acetoacet-p-cresidinesulfonic acid, DTXSID1069586, Benzenesulfonic acid, 4-((1,3-dioxobutyl)amino)-5-methoxy-2-methyl-, DTXCID2043408, 62592-39-6, 5-methoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid, 4-[(1,3-DIOXYBUTYL)AMINO]-5-METHOXY-2-METHYL-BENZENESULFONIC ACID, SCHEMBL389605, SCHEMBL7067450, YTSYXEDYBAQECZ-UHFFFAOYSA-N, NS00040736

This compound is primarily used as an intermediate in the synthesis of fine chemicals and pharmaceuticals, particularly in the development of sulfonamide-based drugs. Its reactive sulfonic acid group and ketone functionality make it suitable for coupling reactions and derivatization studies. Researchers also employ it in the preparation of specialty dyes and pigments due to its aromatic structure. Additionally, it serves as a model substrate in mechanistic studies of electrophilic aromatic substitution reactions.

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