[2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid

• ChemBase ID: 290951
• Molecular Formular: C11H18BNO4S
• Molecular Mass: 271.14092
• Monoisotopic Mass: 271.10495946
• SMILES: Cc1ccc(S(=O)(=O)NC(C)(C)C)c(B(O)O)c1
• Canonical SMILES: Cc1ccc(c(c1)B(O)O)S(=O)(=O)NC(C)(C)C
• InChI: 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
• InChIKey: AWBYIPZEQVPQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butylsulfamoyl)-5-methylphenyl]boronic acid
• IUPAC Traditional name: 2-(tert-butylsulfamoyl)-5-methylphenylboronic acid
• Synonyms: (2-(N-(tert-Butyl)sulfamoyl)-5-methylphenyl)boronic acid

Database IDs

• CAS Number: 183000-60-4
• PubChem SID: 180676482
• PubChem CID: 54758870

CALCULATED PROPERTIES

• Acid pKa: 8.031843
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8192339
• LogD (pH = 7.4): 1.7298368
• Log P: 1.8205
• Molar Refractivity: 66.5049 cm^3
• Polarizability: 27.96314 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%