[2-(dimethylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 91481
• Molecular Formular: C8H12BNO4S
• Molecular Mass: 229.06118
• Monoisotopic Mass: 229.05800927
• SMILES: B(c1ccccc1S(=O)(=O)N(C)C)(O)O
• Canonical SMILES: OB(c1ccccc1S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-6-4-3-5-7(8)9(11)12/h3-6,11-12H,1-2H3
• InChIKey: GCHDOHKUPJUTCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(dimethylsulfamoyl)phenylboronic acid
• Synonyms: 2-(N,N-Dimethylsulphamoyl)benzeneboronic acid

Database IDs

• CAS Number: 178432-25-2
• MDL Number: MFCD04039023
• PubChem SID: 162078180
• PubChem CID: 4197348

CALCULATED PROPERTIES

• Acid pKa: 8.023934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7647093
• LogD (pH = 7.4): 0.67377585
• Log P: 0.766
• Molar Refractivity: 52.5548 cm^3
• Polarizability: 22.540993 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%