2-(t-Butylsulfamoyl)-5-methylphenylboronic acid - ≥98% , CAS No.183000-60-4

CAS: 183000-60-4 Cat. No.: T182271 Molecular Weight: 271.1 PubChem CID: 54758870

GRADE & PURITY ≥98%

Synonyms

AKOS015893108 | 2-(t-Butylsulfamoyl)-5-methylphenylboronic acid | DTXSID70716585 | MFCD19237161 | [2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid | AS-36925 | Boronic acid, [2-[[(1,1-dimethylethyl)amino]sulfonyl]-5-methylphenyl]- (9CI) | t-Butyl 2-bo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015893108 | 2-(t-Butylsulfamoyl)-5-methylphenylboronic acid | DTXSID70716585 | MFCD19237161 | [2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid | AS-36925 | Boronic acid, [2-[[(1, 1-dimethylethyl)amino]sulfonyl]-5-methylphenyl]- (9CI) | t-Butyl 2-bo

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)C)S(=O)(=O)NC(C)(C)C)(O)O
• IUPAC Name: [2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid
• InChIKey: AWBYIPZEQVPQBT-UHFFFAOYSA-N
• INCHI: 1S/C11H18BNO4S/c1-8-5-6-10(9(7-8)12(14)15)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3
• Isomeric SMILES: B(C1=C(C=CC(=C1)C)S(=O)(=O)NC(C)(C)C)(O)O
• PubChem CID: 54758870
• Molecular Weight: 271.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Boronic acids Organic metalloid salts Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic salt - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organoboron compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 271.150 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 271.105 Da
• Monoisotopic Mass: 271.105 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

XLogP3