(2-{[(4-methoxyphenyl)methyl](methyl)sulfamoyl}phenyl)boronic acid

• ChemBase ID: 292194
• Molecular Formular: C15H18BNO5S
• Molecular Mass: 335.18312
• Monoisotopic Mass: 335.09987408
• SMILES: O=S(=O)(c1ccccc1B(O)O)N(Cc1ccc(OC)cc1)C
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccccc1B(O)O)C
• InChI: InChI=1S/C15H18BNO5S/c1-17(11-12-7-9-13(22-2)10-8-12)23(20,21)15-6-4-3-5-14(15)16(18)19/h3-10,18-19H,11H2,1-2H3
• InChIKey: JMOGLIMEOYXBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(4-methoxyphenyl)methyl](methyl)sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methyl](methyl)sulfamoyl}phenylboronic acid
• Synonyms: (2-(N-(4-Methoxybenzyl)-N-methylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 1218790-60-3
• MDL Number: MFCD15143464
• PubChem SID: 180677725
• PubChem CID: 53216364

CALCULATED PROPERTIES

• Acid pKa: 8.022769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2886057
• LogD (pH = 7.4): 2.1974525
• Log P: 2.2899
• Molar Refractivity: 83.6306 cm^3
• Polarizability: 34.618183 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%