(4-sulfamoylphenyl)boronic acid

• ChemBase ID: 68872
• Molecular Formular: C6H8BNO4S
• Molecular Mass: 201.00802
• Monoisotopic Mass: 201.02670914
• SMILES: c1(ccc(cc1)S(=O)(=O)N)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)N)O
• InChI: InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)
• InChIKey: AKSXQPCIAOIJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-sulfamoylphenyl)boronic acid
• IUPAC Traditional name: 4-sulfamoylphenylboronic acid
• Synonyms: (4-Aminosulfonylphenyl)boronic acid; 4-(Aminosulphonyl)benzeneboronic acid; 4-Boronobenzenesulphonamide; 4-Sulphamoylbenzeneboronic acid 97%; 4-Boronobenzenesulfonamide; 4-Sulfamoylbenzeneboronic acid; 4-(AMINOSULFONYL)PHENYLBORONIC ACID; 4-氨磺酰苯硼酸

Database IDs

• CAS Number: 613660-87-0
• MDL Number: MFCD06659839
• PubChem SID: 162034602
• PubChem CID: 22391977

CALCULATED PROPERTIES

• Acid pKa: 8.448751
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2725156
• LogD (pH = 7.4): 0.23607473
• Log P: 0.273
• Molar Refractivity: 42.7614 cm^3
• Polarizability: 18.886002 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-256°C; 250-256°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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: 95+%; 97%; 98%