(4-ethanesulfonamidophenyl)boronic acid

• ChemBase ID: 810432
• Molecular Formular: C8H12BNO4S
• Molecular Mass: 229.06118
• Monoisotopic Mass: 229.05800927
• SMILES: B(O)(O)c1ccc(cc1)NS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H12BNO4S/c1-2-15(13,14)10-8-5-3-7(4-6-8)9(11)12/h3-6,10-12H,2H2,1H3
• InChIKey: DFGZKFSYJUXPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethanesulfonamidophenyl)boronic acid
• IUPAC Traditional name: 4-ethanesulfonamidophenylboronic acid
• Synonyms: 4-(N-ETHYLSULPHONAMIDO)BENZENEBORONIC ACID

Database IDs

• CAS Number: 871329-65-6

CALCULATED PROPERTIES

• Acid pKa: 8.568746
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6128449
• LogD (pH = 7.4): 0.58532923
• Log P: 0.6132
• Molar Refractivity: 52.1591 cm^3
• Polarizability: 22.568638 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%