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

• ChemBase ID: 298378
• Molecular Formular: C22H24BNO6S
• Molecular Mass: 441.30506
• Monoisotopic Mass: 441.14173889
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)CO)Cc1ccc(cc1)CO)(O)O
• Canonical SMILES: OCc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C22H24BNO6S/c25-15-19-5-1-17(2-6-19)13-24(14-18-3-7-20(16-26)8-4-18)31(29,30)22-11-9-21(10-12-22)23(27)28/h1-12,25-28H,13-16H2
• InChIKey: QPYZJDGMLCZVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[bis({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[bis({[4-(hydroxymethyl)phenyl]methyl})sulfamoyl]phenylboronic acid
• Synonyms: 4-[N,N-Bis(4-methoxybenzyl)sulfamoyl]phenylboronic acid; N,N-Bis(4-methoxybenzyl) 4-boronobenzenesulfonamide; 4-[Bis(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 4-[双(4-甲氧基苄基)磺酰胺基]苯硼酸

Database IDs

• CAS Number: 913835-48-0
• MDL Number: MFCD09027223
• PubChem SID: 180683909
• PubChem CID: 73995543

CALCULATED PROPERTIES

• Acid pKa: 8.459583
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.6481261
• LogD (pH = 7.4): 2.6124856
• Log P: 2.6486
• Molar Refractivity: 115.4118 cm^3
• Polarizability: 46.58861 Å^3
• Polar Surface Area: 118.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-106°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%