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

• ChemBase ID: 298960
• Molecular Formular: C13H14BNO4S
• Molecular Mass: 291.13056
• Monoisotopic Mass: 291.07365933
• SMILES: CN(S(=O)(=O)c1cc(ccc1)B(O)O)c1ccccc1
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N(c1ccccc1)C)O
• InChI: InChI=1S/C13H14BNO4S/c1-15(12-7-3-2-4-8-12)20(18,19)13-9-5-6-11(10-13)14(16)17/h2-10,16-17H,1H3
• InChIKey: LQZLHQGOBLQKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20265369
• PubChem SID: 180684491
• PubChem CID: 73996023

CALCULATED PROPERTIES

• Acid pKa: 8.507628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4472759
• LogD (pH = 7.4): 2.4152317
• Log P: 2.4477
• Molar Refractivity: 72.3324 cm^3
• Polarizability: 30.241413 Å^3
• Polar Surface Area: 77.84 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%