(4-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)boronic acid

• ChemBase ID: 96834
• Molecular Formular: C13H11BF3NO5S
• Molecular Mass: 361.1013496
• Monoisotopic Mass: 361.04030852
• SMILES: S(=O)(=O)(c1ccc(cc1)B(O)O)Nc1ccc(cc1)OC(F)(F)F
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)OC(F)(F)F)O
• InChI: InChI=1S/C13H11BF3NO5S/c15-13(16,17)23-11-5-3-10(4-6-11)18-24(21,22)12-7-1-9(2-8-12)14(19)20/h1-8,18-20H
• InChIKey: SZIKGKUJHXEEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenylboronic acid
• Synonyms: 4-(Trifluoromethoxy)phenyl 4-boronobenzenesulphonamide; 4-{[4-(Trifluoromethoxy)phenyl]sulphamoyl}benzeneboronic acid

Database IDs

• CAS Number: 957062-98-5
• PubChem SID: 162083480
• PubChem CID: 45933621

CALCULATED PROPERTIES

• Acid pKa: 7.555319
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.880134
• LogD (pH = 7.4): 3.6630695
• Log P: 3.8837
• Molar Refractivity: 70.506 cm^3
• Polarizability: 30.393885 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant