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

• ChemBase ID: 298507
• Molecular Formular: C15H18BNO4S
• Molecular Mass: 319.18372
• Monoisotopic Mass: 319.10495946
• SMILES: C(c1ccccc1)N(S(=O)(=O)c1ccc(cc1)B(O)O)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccccc1
• InChI: InChI=1S/C15H18BNO4S/c1-2-17(12-13-6-4-3-5-7-13)22(20,21)15-10-8-14(9-11-15)16(18)19/h3-11,18-19H,2,12H2,1H3
• InChIKey: GHNNKMBCFIAUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[benzyl(ethyl)sulfamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[benzyl(ethyl)sulfamoyl]phenylboronic acid
• Synonyms: 4-[Benzyl(ethyl)sulfamoyl]benzeneboronic acid; 4-[苄基(乙基)磺酰氨基]苯硼酸

Database IDs

• MDL Number: MFCD20265182
• PubChem SID: 180684038
• PubChem CID: 73995643

CALCULATED PROPERTIES

• Acid pKa: 8.4603405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.884627
• LogD (pH = 7.4): 2.8490462
• Log P: 2.8851
• Molar Refractivity: 81.916 cm^3
• Polarizability: 33.923386 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5
• 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%