(3-{[2-(trifluoromethyl)phenyl]sulfamoyl}phenyl)boronic acid

• ChemBase ID: 298972
• Molecular Formular: C13H11BF3NO4S
• Molecular Mass: 345.1019496
• Monoisotopic Mass: 345.0453939
• SMILES: B(c1cccc(c1)S(=O)(=O)Nc1ccccc1C(F)(F)F)(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)Nc1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C13H11BF3NO4S/c15-13(16,17)11-6-1-2-7-12(11)18-23(21,22)10-5-3-4-9(8-10)14(19)20/h1-8,18-20H
• InChIKey: GYJGSTNPUJQMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[2-(trifluoromethyl)phenyl]sulfamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-{[2-(trifluoromethyl)phenyl]sulfamoyl}phenylboronic acid
• Synonyms: 3-[2-(Trifluoromethyl)phenylsulfamoyl]benzeneboronic acid; 3-[2-(三氟甲基)苯基磺酰胺基]苯硼酸

Database IDs

• MDL Number: MFCD20040271
• PubChem SID: 180684503
• PubChem CID: 73996034

CALCULATED PROPERTIES

• Acid pKa: 7.166833
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0753846
• LogD (pH = 7.4): 2.6831837
• Log P: 3.084
• Molar Refractivity: 73.4094 cm^3
• Polarizability: 29.618767 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%