[4-(benzylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88655
• Molecular Formular: C13H14BNO4S
• Molecular Mass: 291.13056
• Monoisotopic Mass: 291.07365933
• SMILES: B(c1ccc(cc1)S(=O)(=O)NCc1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)NCc1ccccc1)O
• InChI: InChI=1S/C13H14BNO4S/c16-14(17)12-6-8-13(9-7-12)20(18,19)15-10-11-4-2-1-3-5-11/h1-9,15-17H,10H2
• InChIKey: LRHAPENXSWTNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(benzylsulfamoyl)phenylboronic acid
• Synonyms: 4-(N-Benzylsulphonamido)benzeneboronic acid 95%; N-BENZYL 4-BORONOBENZENESULFONAMIDE; N-Benzyl 4-boronobenzenesulfonamide; 4-(Benzylsulfamoyl)phenylboronic acid; 4-(Benzylsulfamoyl)benzeneboronic acid; 4-(苄基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 548769-96-6
• MDL Number: MFCD06659845
• PubChem SID: 162075576
• PubChem CID: 22047905

CALCULATED PROPERTIES

• Acid pKa: 8.442108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2956083
• LogD (pH = 7.4): 2.2586384
• Log P: 2.2961
• Molar Refractivity: 72.2707 cm^3
• Polarizability: 30.24667 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°C; 148-150°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: 95%; 98%