[4-(dimethylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88086
• Molecular Formular: C8H12BNO4S
• Molecular Mass: 229.06118
• Monoisotopic Mass: 229.05800927
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
• InChIKey: VVUGXBSXXJTVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)phenylboronic acid
• Synonyms: {4-[(dimethylamino)sulfonyl]phenyl}boronic acid; 4-Borono-N,N-dimethylbenzenesulphonamide; 4-(N,N-Dimethylsulphonamido)benzeneboronic acid 95%; 4-(N,N-Dimethylsulfamoyl)phenylboronic acid

Database IDs

• CAS Number: 486422-59-7
• MDL Number: MFCD06659849
• PubChem SID: 162075126
• PubChem CID: 44119328

CALCULATED PROPERTIES

• Acid pKa: 8.462064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7655289
• LogD (pH = 7.4): 0.73008317
• Log P: 0.766
• Molar Refractivity: 52.5548 cm^3
• Polarizability: 22.538803 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-144°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%