[4-(butane-1-sulfonamido)phenyl]boronic acid

• ChemBase ID: 810433
• Molecular Formular: C10H16BNO4S
• Molecular Mass: 257.11434
• Monoisotopic Mass: 257.0893094
• SMILES: B(O)(O)c1ccc(cc1)NS(=O)(=O)CCCC
• Canonical SMILES: CCCCS(=O)(=O)Nc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H16BNO4S/c1-2-3-8-17(15,16)12-10-6-4-9(5-7-10)11(13)14/h4-7,12-14H,2-3,8H2,1H3
• InChIKey: GFVQWMXOLYHARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(butane-1-sulfonamido)phenyl]boronic acid
• IUPAC Traditional name: 4-(butane-1-sulfonamido)phenylboronic acid
• Synonyms: 4-(N-BUTYLSULPHONAMIDO)BENZENEBORONIC ACID

Database IDs

• CAS Number: 1228152-84-8

CALCULATED PROPERTIES

• Acid pKa: 8.493375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4776797
• LogD (pH = 7.4): 1.4452336
• Log P: 1.4781
• Molar Refractivity: 61.2841 cm^3
• Polarizability: 26.231762 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%