[4-(propane-2-sulfonyl)phenyl]boronic acid

• ChemBase ID: 69624
• Molecular Formular: C9H13BO4S
• Molecular Mass: 228.07312
• Monoisotopic Mass: 228.0627603
• SMILES: c1(ccc(cc1)S(=O)(=O)C(C)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)C(C)C)O
• InChI: InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: IGJLXIUSOMMUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propane-2-sulfonyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(propane-2-sulfonyl)phenylboronic acid
• Synonyms: 4-(Isopropylsulphonyl)benzeneboronic acid; (4-(Isopropylsulfonyl)phenyl)boronic acid; 4-(Isopropylsulphonyl)benzeneboronic acid 97%; 4-Isopropylsulfonylbenzeneboronic acid; 4-异丙基磺酰基苯硼酸

Database IDs

• CAS Number: 850567-98-5
• MDL Number: MFCD06659866
• PubChem SID: 162035350
• PubChem CID: 44119327

CALCULATED PROPERTIES

• Acid pKa: 8.428734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4154913
• LogD (pH = 7.4): 1.3773416
• Log P: 1.416
• Molar Refractivity: 53.6085 cm^3
• Polarizability: 23.217112 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 126-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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+%; 97%