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

• ChemBase ID: 92676
• Molecular Formular: C11H18BNO5S
• Molecular Mass: 287.14032
• Monoisotopic Mass: 287.09987408
• SMILES: B(c1ccc(c(c1)S(=O)(=O)N(CC)CC)OC)(O)O
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1OC)B(O)O)CC
• InChI: InChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)11-8-9(12(14)15)6-7-10(11)18-3/h6-8,14-15H,4-5H2,1-3H3
• InChIKey: URMKPGLOFMAUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(diethylsulfamoyl)-4-methoxyphenyl]boronic acid
• IUPAC Traditional name: 3-(diethylsulfamoyl)-4-methoxyphenylboronic acid
• Synonyms: 5-Borono-N,N-diethyl-2-methoxybenzenesulphonamide; 3-(N,N-Diethylsulphamoyl)-4-methoxybenzeneboronic acid 95%; (3-(N,N-Diethylsulfamoyl)-4-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 871333-03-8
• MDL Number: MFCD08056367
• PubChem SID: 162079374
• PubChem CID: 44119825

CALCULATED PROPERTIES

• Acid pKa: 8.650742
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1979948
• LogD (pH = 7.4): 1.174705
• Log P: 1.1983
• Molar Refractivity: 68.5152 cm^3
• Polarizability: 28.746716 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%