[3-(dimethylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 89977
• Molecular Formular: C8H12BNO4S
• Molecular Mass: 229.06118
• Monoisotopic Mass: 229.05800927
• SMILES: S(=O)(=O)(c1cccc(c1)B(O)O)N(C)C
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C8H12BNO4S/c1-10(2)15(13,14)8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1-2H3
• InChIKey: SGERXKCDWJPIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(dimethylsulfamoyl)phenylboronic acid
• Synonyms: 3-(N,N-Dimethylsulphonamido)benzeneboronic acid 98%

Database IDs

• CAS Number: 871329-59-8
• MDL Number: MFCD07363747
• PubChem SID: 162076832
• PubChem CID: 44119634

CALCULATED PROPERTIES

• Acid pKa: 8.509974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7655781
• LogD (pH = 7.4): 0.73370034
• Log P: 0.766
• Molar Refractivity: 52.5548 cm^3
• Polarizability: 22.537937 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92°C

Safety Information

• Storage Warning: Irritant/Keep Cold