{3-[(benzyloxy)sulfonyl]phenyl}boronic acid

• ChemBase ID: 298515
• Molecular Formular: C13H13BO5S
• Molecular Mass: 292.11532
• Monoisotopic Mass: 292.05767492
• SMILES: C(c1ccccc1)OS(=O)(=O)c1cc(ccc1)B(O)O
• Canonical SMILES: OB(c1cccc(c1)S(=O)(=O)OCc1ccccc1)O
• InChI: InChI=1S/C13H13BO5S/c15-14(16)12-7-4-8-13(9-12)20(17,18)19-10-11-5-2-1-3-6-11/h1-9,15-16H,10H2
• InChIKey: UQSAQPVURLUCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(benzyloxy)sulfonyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(benzyloxysulfonyl)phenylboronic acid
• Synonyms: 3-(Benzyloxysulfonyl)benzeneboronic acid; 3-(苄氧基磺酰基)苯硼酸

Database IDs

• MDL Number: MFCD20265188
• PubChem SID: 180684046
• PubChem CID: 73995652

CALCULATED PROPERTIES

• Acid pKa: 8.481274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9456494
• LogD (pH = 7.4): 2.9116788
• Log P: 2.9461
• Molar Refractivity: 70.3209 cm^3
• Polarizability: 29.804857 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%