[4-(tert-butylsulfamoyl)-2-methylphenyl]boronic acid

• ChemBase ID: 290952
• Molecular Formular: C11H18BNO4S
• Molecular Mass: 271.14092
• Monoisotopic Mass: 271.10495946
• SMILES: Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1B(O)O
• Canonical SMILES: OB(c1ccc(cc1C)S(=O)(=O)NC(C)(C)C)O
• InChI: InChI=1S/C11H18BNO4S/c1-8-7-9(5-6-10(8)12(14)15)18(16,17)13-11(2,3)4/h5-7,13-15H,1-4H3
• InChIKey: IQWDTJUPZNXTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(tert-butylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: (4-(N-(tert-Butyl)sulfamoyl)-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 958651-73-5
• PubChem SID: 180676483
• PubChem CID: 53216566

CALCULATED PROPERTIES

• Acid pKa: 8.507236
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8200768
• LogD (pH = 7.4): 1.7880756
• Log P: 1.8205
• Molar Refractivity: 66.5049 cm^3
• Polarizability: 27.961573 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%