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

• ChemBase ID: 298843
• Molecular Formular: C12H11BFNO4S
• Molecular Mass: 295.0944432
• Monoisotopic Mass: 295.04858746
• SMILES: B(c1cccc(c1)S(=O)(=O)Nc1cccc(c1)F)(O)O
• Canonical SMILES: Fc1cccc(c1)NS(=O)(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C12H11BFNO4S/c14-10-4-2-5-11(8-10)15-20(18,19)12-6-1-3-9(7-12)13(16)17/h1-8,15-17H
• InChIKey: SFLKIWAVAZHFPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(3-fluorophenyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(3-fluorophenyl)sulfamoyl]phenylboronic acid
• Synonyms: 3-(3-Fluorophenylsulfamoyl)benzeneboronic acid; 3-(3-氟苯基磺酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265324
• PubChem SID: 180684374
• PubChem CID: 73995928

CALCULATED PROPERTIES

• Acid pKa: 7.528474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3369133
• LogD (pH = 7.4): 2.1093488
• Log P: 2.3407
• Molar Refractivity: 67.6521 cm^3
• Polarizability: 28.129488 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• 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%