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

• ChemBase ID: 298913
• Molecular Formular: C14H16BNO4S
• Molecular Mass: 305.15714
• Monoisotopic Mass: 305.0893094
• SMILES: C(C)N(S(=O)(=O)c1cc(ccc1)B(O)O)c1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)B(O)O)c1ccccc1
• InChI: InChI=1S/C14H16BNO4S/c1-2-16(13-8-4-3-5-9-13)21(19,20)14-10-6-7-12(11-14)15(17)18/h3-11,17-18H,2H2,1H3
• InChIKey: IJGJOGHWZWPSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20265350
• PubChem SID: 180684444
• PubChem CID: 73995984

CALCULATED PROPERTIES

• Acid pKa: 8.507498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7897756
• LogD (pH = 7.4): 2.7577224
• Log P: 2.7902
• Molar Refractivity: 77.081 cm^3
• Polarizability: 32.07925 Å^3
• Polar Surface Area: 77.84 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
• 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%