[3-(benzylsulfamoyl)-4-methoxyphenyl]boronic acid

• ChemBase ID: 92655
• Molecular Formular: C14H16BNO5S
• Molecular Mass: 321.15654
• Monoisotopic Mass: 321.08422402
• SMILES: B(c1cc(c(cc1)OC)S(=O)(=O)NCc1ccccc1)(O)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1ccccc1)B(O)O
• InChI: InChI=1S/C14H16BNO5S/c1-21-13-8-7-12(15(17)18)9-14(13)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16-18H,10H2,1H3
• InChIKey: QUPMMHPFKINRDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzylsulfamoyl)-4-methoxyphenyl]boronic acid
• IUPAC Traditional name: 3-(benzylsulfamoyl)-4-methoxyphenylboronic acid
• Synonyms: (3-(N-Benzylsulfamoyl)-4-methoxyphenyl)boronic acid; N-Benzyl 5-borono-2-methoxybenzenesulfonamide; 3-Benzylsulfamoyl-4-methoxyphenylboronic acid; 3-Benzylsulfamoyl-4-methoxybenzeneboronic acid; 3-(N-Benzylsulphonamido)-4-methoxybenzeneboronic acid 93%; 3-苄基磺酰胺基-4-甲氧基苯硼酸

Database IDs

• CAS Number: 874219-51-9
• MDL Number: MFCD08235069
• PubChem SID: 162079353
• PubChem CID: 44119816

CALCULATED PROPERTIES

• Acid pKa: 8.580721
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.043045
• LogD (pH = 7.4): 2.0159678
• Log P: 2.0434
• Molar Refractivity: 78.7339 cm^3
• Polarizability: 32.782948 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 134-136°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: 93%; 95+%