4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 815342
• Molecular Formular: C16H24BNO4S
• Molecular Mass: 337.24206
• Monoisotopic Mass: 337.15190965
• SMILES: C1CS(=O)(=O)CCN1c1cc(ccc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=S1(=O)CCN(CC1)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H24BNO4S/c1-15(2)16(3,4)22-17(21-15)13-6-5-7-14(12-13)18-8-10-23(19,20)11-9-18/h5-7,12H,8-11H2,1-4H3
• InChIKey: BKWQSUNLHNUFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: Thiomorpholine, 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-, 1,1-dioxide

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8214924
• LogD (pH = 7.4): 2.8214998
• Log P: 2.8215
• Molar Refractivity: 85.7435 cm^3
• Polarizability: 35.958244 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%