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

• ChemBase ID: 75451
• Molecular Formular: C9H14BNO4S
• Molecular Mass: 243.08776
• Monoisotopic Mass: 243.07365933
• SMILES: B(c1c(cc(cc1)S(=O)(=O)N(C)C)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1C)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C9H14BNO4S/c1-7-6-8(16(14,15)11(2)3)4-5-9(7)10(12)13/h4-6,12-13H,1-3H3
• InChIKey: KNKDICZGYPFTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: N,N-Dimethyl 4-borono-3-methylbenzenesulphonamide; 4-(N,N-Dimethylsulphamoyl)-2-methylbenzeneboronic acid 98%; (4-(N,N-Dimethylsulfamoyl)-2-methylphenyl)boronic acid

Database IDs

• CAS Number: 957034-82-1
• MDL Number: MFCD09475839
• PubChem SID: 162040369
• PubChem CID: 44118775

CALCULATED PROPERTIES

• Acid pKa: 8.529049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2327962
• LogD (pH = 7.4): 1.2022384
• Log P: 1.2332
• Molar Refractivity: 57.596 cm^3
• Polarizability: 24.295982 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%