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

• ChemBase ID: 87732
• Molecular Formular: C15H18BNO5S
• Molecular Mass: 335.18312
• Monoisotopic Mass: 335.09987408
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(C)Cc1ccc(cc1)OC)(O)O
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C15H18BNO5S/c1-17(11-12-3-7-14(22-2)8-4-12)23(20,21)15-9-5-13(6-10-15)16(18)19/h3-10,18-19H,11H2,1-2H3
• InChIKey: ZBCCMISCUYAJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[(4-methoxyphenyl)methyl](methyl)sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{[(4-methoxyphenyl)methyl](methyl)sulfamoyl}phenylboronic acid
• Synonyms: 4-[N-Methyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid 96%; (4-(N-(4-Methoxybenzyl)-N-methylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 913835-54-8
• MDL Number: MFCD08689488
• PubChem SID: 162074772
• PubChem CID: 44119370

CALCULATED PROPERTIES

• Acid pKa: 8.460828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2894275
• LogD (pH = 7.4): 2.253885
• Log P: 2.2899
• Molar Refractivity: 83.6306 cm^3
• Polarizability: 34.61594 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 96%