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

• ChemBase ID: 87722
• Molecular Formular: C21H22BNO5S
• Molecular Mass: 411.27908
• Monoisotopic Mass: 411.13117421
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)OC)Cc1ccccc1)(O)O
• Canonical SMILES: COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccccc1
• InChI: InChI=1S/C21H22BNO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14,24-25H,15-16H2,1H3
• InChIKey: KVYLYENGQVBOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{benzyl[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{benzyl[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: 4-[N-Benzyl-N-(4-methoxybenzyl)sulphamoyl]benzeneboronic acid 98%; 4-[Benzyl(4-methoxybenzyl)sulfamoyl]phenylboronic acid; N-Benzyl-N-(4-methoxybenzyl) 4-boronobenzenesulfonamide; 4-[Benzyl(4-methoxybenzyl)sulfamoyl]benzeneboronic acid; 4-[苄基(4-甲氧基苄基)磺酰胺基]苯硼酸

Database IDs

• CAS Number: 913835-95-7
• MDL Number: MFCD08689526
• PubChem SID: 162074762
• PubChem CID: 44119361

CALCULATED PROPERTIES

• Acid pKa: 8.459583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.066026
• LogD (pH = 7.4): 4.0303855
• Log P: 4.0665
• Molar Refractivity: 108.2432 cm^3
• Polarizability: 44.18767 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98°C; 95-98°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 97%