[3-(butylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 298169
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: B(O)(O)c1cc(ccc1)S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H16BNO4S/c1-2-3-7-12-17(15,16)10-6-4-5-9(8-10)11(13)14/h4-6,8,12-14H,2-3,7H2,1H3
• InChIKey: LDUILYZFVFIMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(butylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(butylsulfamoyl)phenylboronic acid
• Synonyms: N-n-Butyl 3-boronobenzenesulfonamide; 3-N-n-Butylsulfamoylphenylboronic acid; 3-(n-Butylsulfamoyl)benzeneboronic acid; 3-(正丁基磺酰氨基)苯硼酸

Database IDs

• CAS Number: 871329-78-1
• MDL Number: MFCD07783858
• PubChem SID: 180683700
• PubChem CID: 44886924

CALCULATED PROPERTIES

• Acid pKa: 8.494601
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7264639
• LogD (pH = 7.4): 1.6935172
• Log P: 1.7269
• Molar Refractivity: 61.5317 cm^3
• Polarizability: 26.200806 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°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%