[4-(methylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 76564
• Molecular Formular: C7H10BNO4S
• Molecular Mass: 215.0346
• Monoisotopic Mass: 215.04235921
• SMILES: B(c1ccc(cc1)S(=O)(=O)NC)(O)O
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C7H10BNO4S/c1-9-14(12,13)7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
• InChIKey: DOQOQZHSIBBHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(methylsulfamoyl)phenylboronic acid
• Synonyms: 4-[(Methylamino)sulphonyl]benzene boronic acid 97%; ccc; (4-(N-Methylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 226396-31-2
• MDL Number: MFCD06659864
• PubChem SID: 162041468
• PubChem CID: 44118763

CALCULATED PROPERTIES

• Acid pKa: 8.444431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5190109
• LogD (pH = 7.4): 0.48222643
• Log P: 0.5195
• Molar Refractivity: 47.6581 cm^3
• Polarizability: 20.71094 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%