[4-(dimethylsulfamoyl)-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase ID: 290978
• Molecular Formular: C9H11BF3NO4S
• Molecular Mass: 297.0591496
• Monoisotopic Mass: 297.0453939
• SMILES: FC(c1cc(S(=O)(=O)N(C)C)ccc1B(O)O)(F)F
• Canonical SMILES: OB(c1ccc(cc1C(F)(F)F)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C9H11BF3NO4S/c1-14(2)19(17,18)6-3-4-8(10(15)16)7(5-6)9(11,12)13/h3-5,15-16H,1-2H3
• InChIKey: SYZSCAQVGVKZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dimethylsulfamoyl)-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(dimethylsulfamoyl)-2-(trifluoromethyl)phenylboronic acid
• Synonyms: (4-(N,N-Dimethylsulfamoyl)-2-(trifluoromethyl)phenyl)boronic acid

Database IDs

• CAS Number: 1279107-82-2
• PubChem SID: 180676509
• PubChem CID: 53216577

CALCULATED PROPERTIES

• Acid pKa: 8.114571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.647752
• LogD (pH = 7.4): 1.5725343
• Log P: 1.6488
• Molar Refractivity: 58.5285 cm^3
• Polarizability: 23.88306 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%