[4-(ethanesulfonyl)phenyl]boronic acid

• ChemBase ID: 92791
• Molecular Formular: C8H10BNO5S
• Molecular Mass: 243.0447
• Monoisotopic Mass: 243.03727383
• SMILES: B(c1ccc(cc1)S(=O)(=O)NC(=O)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NC(=O)C)O
• InChI: InChI=1S/C8H10BNO5S/c1-6(11)10-16(14,15)8-4-2-7(3-5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
• InChIKey: CEUUKZMDDOCDTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethanesulfonyl)phenyl]boronic acid; [4-(acetamidosulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(ethanesulfonyl)phenylboronic acid; 4-(acetamidosulfonyl)phenylboronic acid
• Synonyms: 4-(N-Acetylsulphamoyl)benzeneboronic acid 97%; N-Acetyl 4-boronobenzenesulfonamide; 4-(Acetylsulfamoyl)benzeneboronic acid; (4-(N-Acetylsulfamoyl)phenyl)boronic acid; 4-(乙酰基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 913835-52-6
• MDL Number: MFCD08436010
• PubChem SID: 162079489
• PubChem CID: 44119853

CALCULATED PROPERTIES

• Acid pKa: 4.2650776
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.63891846
• LogD (pH = 7.4): -0.8966268
• Log P: 0.2711
• Molar Refractivity: 52.3273 cm^3
• Polarizability: 22.673418 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C; 130-134°C

Safety Information

• Storage Warning: Irritant/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%