[3-(benzylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 298178
• Molecular Formular: C13H14BNO4S
• Molecular Mass: 291.13056
• Monoisotopic Mass: 291.07365933
• SMILES: B(O)(O)c1cc(ccc1)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)NCc1ccccc1)O
• InChI: InChI=1S/C13H14BNO4S/c16-14(17)12-7-4-8-13(9-12)20(18,19)15-10-11-5-2-1-3-6-11/h1-9,15-17H,10H2
• InChIKey: AYVLQZPFDWDKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(benzylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(benzylsulfamoyl)phenylboronic acid
• Synonyms: N-Benzyl 3-boronobenzenesulfonamide; 3-(Benzylsulfamoyl)phenylboronic acid; 3-(Benzylsulfamoyl)benzeneboronic acid; 3-(苄基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 690662-91-0
• MDL Number: MFCD07783857
• PubChem SID: 180683709
• PubChem CID: 22508030

CALCULATED PROPERTIES

• Acid pKa: 8.493893
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2956634
• LogD (pH = 7.4): 2.262666
• Log P: 2.2961
• Molar Refractivity: 72.2707 cm^3
• Polarizability: 30.24578 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196°C

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: 95%