(3-{[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid

• ChemBase ID: 87839
• Molecular Formular: C14H16BNO5S
• Molecular Mass: 321.15654
• Monoisotopic Mass: 321.08422402
• SMILES: O=S(=O)(c1cccc(c1)B(O)O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNS(=O)(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C14H16BNO5S/c1-21-13-7-5-11(6-8-13)10-16-22(19,20)14-4-2-3-12(9-14)15(17)18/h2-9,16-18H,10H2,1H3
• InChIKey: BZQHVSULVGIBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(4-methoxyphenyl)methyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-{[(4-methoxyphenyl)methyl]sulfamoyl}phenylboronic acid
• Synonyms: 3-(4-Methoxybenzylsulfamoyl)benzeneboronic acid; N-4-Methoxybenzyl-3-borono benzenesulphonamide; 3-[(4-Methoxybenzyl)sulphamoyl]benzeneboronic acid 96%; 3-(4-甲氧基苄基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 913836-05-2
• MDL Number: MFCD08689541
• PubChem SID: 162074879
• PubChem CID: 44119150

CALCULATED PROPERTIES

• Acid pKa: 8.50215
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.042971
• LogD (pH = 7.4): 2.010558
• Log P: 2.0434
• Molar Refractivity: 78.7339 cm^3
• Polarizability: 32.779694 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C; 110-112°C

Safety Information

• Storage Warning: Irritant
• 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: 96%