tert-butyl 2-methyl-2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl}propanoate

• ChemBase ID: 810412
• Molecular Formular: C20H31BO4S
• Molecular Mass: 378.33374
• Monoisotopic Mass: 378.20361087
• SMILES: C(=O)(C(C)(Sc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C)OC(C)(C)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H31BO4S/c1-17(2,3)23-16(22)18(4,5)26-15-12-10-14(11-13-15)21-24-19(6,7)20(8,9)25-21/h10-13H,1-9H3
• InChIKey: RRKUDVLKCJVBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methyl-2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl}propanoate
• IUPAC Traditional name: tert-butyl 2-methyl-2-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfanyl}propanoate
• Synonyms: 2-METHYL-2-[4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PHENYLSULFANYL]-PROPIONIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3806
• LogD (pH = 7.4): 5.3806
• Log P: 5.3806
• Molar Refractivity: 102.4861 cm^3
• Polarizability: 42.543686 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%