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

• ChemBase ID: 92681
• Molecular Formular: C9H14BNO4S
• Molecular Mass: 243.08776
• Monoisotopic Mass: 243.07365933
• SMILES: B(c1c(ccc(c1)S(=O)(=O)N(C)C)C)(O)O
• Canonical SMILES: OB(c1cc(ccc1C)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C9H14BNO4S/c1-7-4-5-8(6-9(7)10(12)13)16(14,15)11(2)3/h4-6,12-13H,1-3H3
• InChIKey: ISKRAODOAGHCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(dimethylsulfamoyl)-2-methylphenyl]boronic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-methylphenylboronic acid
• Synonyms: (5-(N,N-Dimethylsulfamoyl)-2-methylphenyl)boronic acid; 3-Borono-N,N,4-trimethylbenzenesulphonamide; 5-(N,N-Dimethylsulphamoyl)-2-methylbenzeneboronic acid 98%

Database IDs

• CAS Number: 871332-99-9
• MDL Number: MFCD08056363
• PubChem SID: 162079379
• PubChem CID: 44119829

CALCULATED PROPERTIES

• Acid pKa: 8.5798435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2328408
• LogD (pH = 7.4): 1.2055508
• Log P: 1.2332
• Molar Refractivity: 57.596 cm^3
• Polarizability: 24.29509 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-92°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%