[5-fluoro-2-(methylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 290957
• Molecular Formular: C7H9BFNO4S
• Molecular Mass: 233.0250632
• Monoisotopic Mass: 233.03293739
• SMILES: O=S(=O)(c1ccc(F)cc1B(O)O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1B(O)O)F
• InChI: InChI=1S/C7H9BFNO4S/c1-10-15(13,14)7-3-2-5(9)4-6(7)8(11)12/h2-4,10-12H,1H3
• InChIKey: XOWWQIHVQHBQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(methylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(methylsulfamoyl)phenylboronic acid
• Synonyms: (5-Fluoro-2-(N-methylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 1218790-75-0
• PubChem SID: 180676488
• PubChem CID: 53216381

CALCULATED PROPERTIES

• Acid pKa: 7.835874
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.65701663
• LogD (pH = 7.4): 0.52401865
• Log P: 0.659
• Molar Refractivity: 47.8745 cm^3
• Polarizability: 20.499287 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%