2-(4-methanesulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 811307
• Molecular Formular: C13H19BO4S
• Molecular Mass: 282.16356
• Monoisotopic Mass: 282.10971049
• SMILES: O1B(OC(C1(C)C)(C)C)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H19BO4S/c1-12(2)13(3,4)18-14(17-12)10-6-8-11(9-7-10)19(5,15)16/h6-9H,1-5H3
• InChIKey: BDOSWBBKOSGKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(4-METHANESULFONYLPHENYL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE

Database IDs

• CAS Number: 603143-27-7

CALCULATED PROPERTIES

• Acid pKa: 19.655125
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6722
• LogD (pH = 7.4): 2.6722
• Log P: 2.6722
• Molar Refractivity: 69.7167 cm^3
• Polarizability: 29.982815 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%