[4-(butylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88664
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: B(c1ccc(cc1)S(=O)(=O)NCCCC)(O)O
• Canonical SMILES: CCCCNS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H16BNO4S/c1-2-3-8-12-17(15,16)10-6-4-9(5-7-10)11(13)14/h4-7,12-14H,2-3,8H2,1H3
• InChIKey: BEBIGVQNUYZEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(butylsulfamoyl)phenylboronic acid
• Synonyms: 4-(N-Butylsulphonamido)benzeneboronic acid 97%; N-n-Butyl 4-boronobenzenesulfonamide; 4-N-n-Butylsulfamoylphenylboronic acid; 4-(n-Butylsulfamoyl)benzeneboronic acid; 4-(正丁基磺酰胺基)苯硼酸

Database IDs

• CAS Number: 850589-32-1
• MDL Number: MFCD07363753
• PubChem SID: 162075585
• PubChem CID: 44119412

CALCULATED PROPERTIES

• Acid pKa: 8.443465
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7264098
• LogD (pH = 7.4): 1.6895484
• Log P: 1.7269
• Molar Refractivity: 61.5317 cm^3
• Polarizability: 26.20168 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C; 124-126°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%