[3-(phenylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 298805
• Molecular Formular: C12H12BNO4S
• Molecular Mass: 277.10398
• Monoisotopic Mass: 277.05800927
• SMILES: B(c1cccc(c1)S(=O)(=O)Nc1ccccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)Nc1ccccc1)O
• InChI: InChI=1S/C12H12BNO4S/c15-13(16)10-5-4-8-12(9-10)19(17,18)14-11-6-2-1-3-7-11/h1-9,14-16H
• InChIKey: SPCPUZDVDUTVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(phenylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(phenylsulfamoyl)phenylboronic acid
• Synonyms: 3-(Phenylsulfamoyl)benzeneboronic acid; 3-(苯基磺酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265301
• PubChem SID: 180684336
• PubChem CID: 73995897

CALCULATED PROPERTIES

• Acid pKa: 7.7117333
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.198703
• LogD (pH = 7.4): 2.0339663
• Log P: 2.2012
• Molar Refractivity: 67.4357 cm^3
• Polarizability: 28.405361 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%