2-[4-(2-methanesulfonylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 277562
• Molecular Formular: C15H23BO5S
• Molecular Mass: 326.21612
• Monoisotopic Mass: 326.13592524
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)OCCS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)CCOc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H23BO5S/c1-14(2)15(3,4)21-16(20-14)12-6-8-13(9-7-12)19-10-11-22(5,17)18/h6-9H,10-11H2,1-5H3
• InChIKey: JTXDKTGHHLUOCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methanesulfonylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(2-methanesulfonylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[4-(2-methanesulfonylethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• MDL Number: MFCD19982389
• PubChem SID: 164333472
• PubChem CID: 54594668

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3578
• LogD (pH = 7.4): 2.3578
• Log P: 2.3578
• Molar Refractivity: 80.2437 cm^3
• Polarizability: 34.38859 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%