(3-sulfamoylphenyl)boronic acid

• ChemBase ID: 88072
• Molecular Formular: C6H8BNO4S
• Molecular Mass: 201.00802
• Monoisotopic Mass: 201.02670914
• SMILES: B(c1cc(ccc1)S(=O)(=O)N)(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)N)O
• InChI: InChI=1S/C6H8BNO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,(H2,8,11,12)
• InChIKey: PMNJSWJJYWZLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-sulfamoylphenyl)boronic acid
• IUPAC Traditional name: 3-sulfamoylphenylboronic acid
• Synonyms: 3-Boronobenzenesulphonamide; 3-(Aminosulphonyl)benzeneboronic acid; 3-Sulphamoylbenzeneboronic acid 97%; 3-Boronobenzenesulfonamide; 3-Sulfamoylbenzeneboronic acid; 3-BORONOBENZENESULFONAMIDE; 3-磺胺基苯硼酸

Database IDs

• CAS Number: 850568-74-0
• MDL Number: MFCD06659840
• PubChem SID: 162075112
• PubChem CID: 44119323

CALCULATED PROPERTIES

• Acid pKa: 8.497443
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27256668
• LogD (pH = 7.4): 0.23982298
• Log P: 0.273
• Molar Refractivity: 42.7614 cm^3
• Polarizability: 18.885159 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-266°C; 260-266°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• 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%; 98%