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

• ChemBase ID: 290972
• Molecular Formular: C11H18BNO4S
• Molecular Mass: 271.14092
• Monoisotopic Mass: 271.10495946
• SMILES: Cc1cc(S(=O)(=O)N(CC)CC)ccc1B(O)O
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C)B(O)O)CC
• InChI: InChI=1S/C11H18BNO4S/c1-4-13(5-2)18(16,17)10-6-7-11(12(14)15)9(3)8-10/h6-8,14-15H,4-5H2,1-3H3
• InChIKey: VBGGYOPYJVELPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(diethylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(diethylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: (4-(N,N-Diethylsulfamoyl)-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 1217501-54-6
• PubChem SID: 180676503
• PubChem CID: 53216353

CALCULATED PROPERTIES

• Acid pKa: 8.528077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9177953
• LogD (pH = 7.4): 1.8871715
• Log P: 1.9182
• Molar Refractivity: 67.0932 cm^3
• Polarizability: 27.961441 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%