[5-(diethylsulfamoyl)-2-methylphenyl]boronic acid

• ChemBase ID: 92682
• Molecular Formular: C11H18BNO4S
• Molecular Mass: 271.14092
• Monoisotopic Mass: 271.10495946
• SMILES: B(c1c(ccc(c1)S(=O)(=O)N(CC)CC)C)(O)O
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)B(O)O)C)CC
• InChI: InChI=1S/C11H18BNO4S/c1-4-13(5-2)18(16,17)10-7-6-9(3)11(8-10)12(14)15/h6-8,14-15H,4-5H2,1-3H3
• InChIKey: ZMDFCDXLFOODQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(diethylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: 5-(N,N-Diethylsulphamoyl)-2-methylbenzeneboronic acid 97%

Database IDs

• CAS Number: 871329-80-5
• MDL Number: MFCD08056356
• PubChem SID: 162079380
• PubChem CID: 44119830

CALCULATED PROPERTIES

• Acid pKa: 8.579614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9178406
• LogD (pH = 7.4): 1.8905365
• Log P: 1.9182
• Molar Refractivity: 67.0932 cm^3
• Polarizability: 27.960537 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-152°C

Safety Information

• Storage Warning: Irritant/Keep Cold