(2R,3R,5S)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-(methanesulfonyloxy)oxolan-3-yl benzoate

• ChemBase ID: 288321
• Molecular Formular: C20H18F2O8S
• Molecular Mass: 456.4139264
• Monoisotopic Mass: 456.06904498
• SMILES: O=C(OC[C@H]1O[C@@H](OS(=O)(=O)C)C(F)(F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC[C@H]1O[C@H](C([C@@H]1OC(=O)c1ccccc1)(F)F)OS(=O)(=O)C
• InChI: InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19+/m1/s1
• InChIKey: LIAQHZDWFACWFK-MDZRGWNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,5S)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-(methanesulfonyloxy)oxolan-3-yl benzoate
• IUPAC Traditional name: (2R,3R,5S)-2-[(benzoyloxy)methyl]-4,4-difluoro-5-(methanesulfonyloxy)oxolan-3-yl benzoate
• Synonyms: ((2R,3R,5S)-3-(Benzoyloxy)-4,4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methyl benzoate

Database IDs

• CAS Number: 134877-42-2
• MDL Number: MFCD08460089
• PubChem SID: 180673852
• PubChem CID: 14889592

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9555373
• LogD (pH = 7.4): 3.9555373
• Log P: 3.9555373
• Molar Refractivity: 101.0629 cm^3
• Polarizability: 40.68842 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%