4-[(Tert-butylamino)sulfonyl]benzoic acid

Base Information

• Chemical Name: 4-[(Tert-butylamino)sulfonyl]benzoic acid
• CAS No.: 99987-05-0
• Molecular Formula: C₁₁H₁₅NO₄S
• Molecular Weight: 257.31
• Hs Code.: 2935009090
• DSSTox Substance ID: DTXSID50360681
• Wikidata: Q82142543
• Mol file: 99987-05-0.mol

Synonyms:4-[(tert-butylamino)sulfonyl]benzoic acid;99987-05-0;4-(tert-butylsulfamoyl)benzoic Acid;MFCD03001320;4-((tert-butylamino)sulfonyl)benzoic acid;Oprea1_325262;SCHEMBL3716571;DTXSID50360681;4-tert-Butylsulfamoyl-benzoic acid;AMY16440;ZDA98705;AC7502;AKOS000118623;4-[(tert-butylamino)sulfonyl]benzoicacid;BS-18068;SY028693;BB 0237922;CS-0154871;EN300-10872;A916964;4-[(tert-Butylamino)sulfonyl]benzoic acid, AldrichCPR;Z53036747

Chemical Property of 4-[(Tert-butylamino)sulfonyl]benzoic acid

Chemical Property:

• Vapor Pressure: 1.2E-07mmHg at 25°C
• Melting Point: 182-183 °C(Solv: water (7732-18-5); ethanol (64-17-5)(10:1))
• Boiling Point: 415.4°C at 760 mmHg
• PKA: 3.55±0.10(Predicted)
• Flash Point: 205°C
• PSA: 91.85000
• Density: 1.273g/cm³
• LogP: 2.93330
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 257.07217913
• Heavy Atom Count: 17
• Complexity: 369

Purity/Quality:

99%min ^*data from raw suppliers

4-[(tert-Butylamino)sulfonyl]benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O

Technology Process of 4-[(Tert-butylamino)sulfonyl]benzoic acid

There total 1 articles about 4-[(Tert-butylamino)sulfonyl]benzoic acid 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:

N-t-butyl-p-toluenesulfonamide (2849-81-2) → 4-tert-butylsulfamoyl-benzoic acid (99987-05-0)

Guidance literature:

With potassium permanganate;

Reference yield:

4-tert-butylsulfamoyl-benzoic acid (99987-05-0) + methyl iodide (74-88-4) → 4-tert-butylsulfamoyl-benzoic acid methyl ester (100371-33-3)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 80 ℃; for 1h;

DOI:10.1039/c3ob41936c

Reference yield:

4-tert-butylsulfamoyl-benzoic acid (99987-05-0) → C20H24FN5O3S2

Guidance literature:

Multi-step reaction with 6 steps

1.1: potassium carbonate / N,N-dimethyl-formamide / 1 h / 80 °C

2.1: hydrazine hydrate / ethanol / 6 h / Reflux

3.1: ethanol / 5 h / Reflux

4.1: sodium hydroxide / methanol / 2 h / Reflux

4.2: pH 2

5.1: potassium carbonate / acetone / 0.5 h / 50 °C

5.2: 3 h / Reflux

6.1: sodium cyanoborohydride; methyl orange / methanol; tetrahydrofuran / 0.08 h / 30 °C

6.2: 4 h / 30 °C

With methyl orange; sodium cyanoborohydride; potassium carbonate; hydrazine hydrate; sodium hydroxide; In tetrahydrofuran; methanol; ethanol; N,N-dimethyl-formamide; acetone;

DOI:10.1039/c3ob41936c

upstream raw materials:

N-t-butyl-p-toluenesulfonamide

Downstream raw materials:

4-tert-butylsulfamoyl-benzoic acid methyl ester

C₁₁H₁₇N₃O₃S

C₁₈H₂₁FN₄O₃S₂

C₁₈H₁₉FN₄O₂S₂