[4-(methanesulfonyloxy)phenyl]boronic acid

• ChemBase ID: 75515
• Molecular Formular: C7H9BO5S
• Molecular Mass: 216.01936
• Monoisotopic Mass: 216.02637479
• SMILES: B(c1ccc(cc1)OS(=O)(=O)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)OS(=O)(=O)C)O
• InChI: InChI=1S/C7H9BO5S/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
• InChIKey: OCARLQIMSVDSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methanesulfonyloxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(methanesulfonyloxy)phenylboronic acid
• Synonyms: 4-Boronophenyl methanesulphonate; 4-[(Methylsulphonyl)oxy]benzeneboronic acid 98%

Database IDs

• CAS Number: 957035-04-0
• MDL Number: MFCD09475864
• PubChem SID: 162040433
• PubChem CID: 44118572

CALCULATED PROPERTIES

• Acid pKa: 8.726371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7960436
• LogD (pH = 7.4): 0.77639115
• Log P: 0.7963
• Molar Refractivity: 45.3369 cm^3
• Polarizability: 20.303518 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold