{3-[tert-butyl(methyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 290456
• Molecular Formular: C11H18BNO4S
• Molecular Mass: 271.14092
• Monoisotopic Mass: 271.10495946
• SMILES: O=S(=O)(c1cc(B(O)O)ccc1)N(C(C)(C)C)C
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N(C(C)(C)C)C)O
• InChI: InChI=1S/C11H18BNO4S/c1-11(2,3)13(4)18(16,17)10-7-5-6-9(8-10)12(14)15/h5-8,14-15H,1-4H3
• InChIKey: UNQUFVKIIUCSCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[tert-butyl(methyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[tert-butyl(methyl)sulfamoyl]phenylboronic acid
• Synonyms: (3-(N-(tert-Butyl)-N-methylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 1217501-22-8
• PubChem SID: 180675987
• PubChem CID: 46739787

CALCULATED PROPERTIES

• Acid pKa: 8.509589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5993778
• LogD (pH = 7.4): 1.5674727
• Log P: 1.5998
• Molar Refractivity: 66.3604 cm^3
• Polarizability: 28.034576 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%