[4-(propanesulfonyl)phenyl]boronic acid

• ChemBase ID: 75747
• Molecular Formular: C9H12BNO5S
• Molecular Mass: 257.07128
• Monoisotopic Mass: 257.05292389
• SMILES: O=S(=O)(c1ccc(cc1)B(O)O)NC(=O)CC
• Canonical SMILES: CCC(=O)NS(=O)(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H12BNO5S/c1-2-9(12)11-17(15,16)8-5-3-7(4-6-8)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
• InChIKey: VWEYACLFMKWFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propanesulfonyl)phenyl]boronic acid; [4-(propanamidosulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(propanesulfonyl)phenylboronic acid; 4-(propanamidosulfonyl)phenylboronic acid
• Synonyms: 4-(N-Propionylsulphamoyl)benzeneboronic acid; (4-(N-Propionylsulfamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 957121-17-4
• MDL Number: MFCD09800864
• PubChem SID: 162040665
• PubChem CID: 44118619

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.2310095
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.023806198
• LogD (pH = 7.4): -0.26874104
• Log P: 0.8993
• Molar Refractivity: 56.9542 cm^3
• Polarizability: 24.496616 Å^3
• Polar Surface Area: 103.7 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%