{3-[(4-methylphenyl)sulfamoyl]phenyl}boronic acid

• ChemBase ID: 298687
• Molecular Formular: C13H14BNO4S
• Molecular Mass: 291.13056
• Monoisotopic Mass: 291.07365933
• SMILES: B(c1cccc(c1)S(=O)(=O)Nc1ccc(cc1)C)(O)O
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C13H14BNO4S/c1-10-5-7-12(8-6-10)15-20(18,19)13-4-2-3-11(9-13)14(16)17/h2-9,15-17H,1H3
• InChIKey: GRQHTWKGKZUQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-methylphenyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(4-methylphenyl)sulfamoyl]phenylboronic acid
• Synonyms: 3-(4-Methylphenylsulfamoyl)benzeneboronic acid; 3-(4-甲基苯基磺酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265264
• PubChem SID: 180684218
• PubChem CID: 73995795

CALCULATED PROPERTIES

• Acid pKa: 7.8107934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6664052
• LogD (pH = 7.4): 2.529592
• Log P: 2.6684
• Molar Refractivity: 72.4769 cm^3
• Polarizability: 30.165884 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
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%