[4-(ethylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88666
• Molecular Formular: C8H12BNO4S
• Molecular Mass: 229.06118
• Monoisotopic Mass: 229.05800927
• SMILES: B(c1ccc(cc1)S(=O)(=O)NCC)(O)O
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H12BNO4S/c1-2-10-15(13,14)8-5-3-7(4-6-8)9(11)12/h3-6,10-12H,2H2,1H3
• InChIKey: YVKVLCDUDPTJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(ethylsulfamoyl)phenylboronic acid
• Synonyms: 4-(N-Ethylsulphonamido)benzeneboronic acid 97%; 4-(Ethylsulfamoyl)benzeneboronic acid; 4-(乙基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 871329-65-6
• MDL Number: MFCD07363751
• PubChem SID: 162075587
• PubChem CID: 44119414

CALCULATED PROPERTIES

• Acid pKa: 8.443542
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8615099
• LogD (pH = 7.4): 0.8246545
• Log P: 0.862
• Molar Refractivity: 52.4067 cm^3
• Polarizability: 22.538933 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C; 132-136°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• 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%