[2-methyl-4-(methylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 290993
• Molecular Formular: C8H12BNO4S
• Molecular Mass: 229.06118
• Monoisotopic Mass: 229.05800927
• SMILES: O=S(=O)(c1ccc(B(O)O)c(C)c1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C8H12BNO4S/c1-6-5-7(15(13,14)10-2)3-4-8(6)9(11)12/h3-5,10-12H,1-2H3
• InChIKey: SIHCFZOHSIYOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-4-(methylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methyl-4-(methylsulfamoyl)phenylboronic acid
• Synonyms: (2-Methyl-4-(N-methylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 1152274-62-8
• PubChem SID: 180676524
• PubChem CID: 53216345

CALCULATED PROPERTIES

• Acid pKa: 8.510019
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9862795
• LogD (pH = 7.4): 0.9544712
• Log P: 0.9867
• Molar Refractivity: 52.6993 cm^3
• Polarizability: 22.46624 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%