[4-(diethylsulfamoyl)phenyl]boronic acid

• ChemBase ID: 88294
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: B(c1ccc(cc1)S(=O)(=O)N(CC)CC)(O)O
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)B(O)O)CC
• InChI: InChI=1S/C10H16BNO4S/c1-3-12(4-2)17(15,16)10-7-5-9(6-8-10)11(13)14/h5-8,13-14H,3-4H2,1-2H3
• InChIKey: HMGSSHUKMMHXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(diethylsulfamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(diethylsulfamoyl)phenylboronic acid
• Synonyms: 4-(N,N-Diethylsulphamoyl)benzeneboronic acid 98%; N,N-DIETHYL 4-BORONOBENZENESULFONAMIDE

Database IDs

• CAS Number: 850568-76-2
• MDL Number: MFCD06659846
• PubChem SID: 162075271
• PubChem CID: 44119403

CALCULATED PROPERTIES

• Acid pKa: 8.461095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4505279
• LogD (pH = 7.4): 1.4150062
• Log P: 1.451
• Molar Refractivity: 62.052 cm^3
• Polarizability: 26.2015 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%