CAS 122111-11-9

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Also known as: 122111-11-9, 2-deoxy-2,2-difluoro-d-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate, 12211-11-9, [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl]methyl benzoate, 2-deoxy-2,2-difluoro-d-ribofuranose-3,5-dibenzoate-1-methanesulfonate, 2-deoxy-2,2-difluoro-d-erythro-ribofuranose-3,5-dibenzoate 1-methanesulfonate

Molecular Formula

C₂₀H₁₈F₂O₈S

Molecular Weight

456.4 g/mol

InChI Key

LIAQHZDWFACWFK-QNRNLVPOSA-N

1 2D Structure

CAS 122111-11-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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

2.1.3 InChI Key

LIAQHZDWFACWFK-QNRNLVPOSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OC1C(C(C(O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)(F)F

2.1.5 Isomeric SMILES

CS(=O)(=O)OC1C([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 122111-11-9

2. 2-deoxy-2,2-difluoro-d-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate

3. 12211-11-9

4. [(2r,3r)-3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl]methyl Benzoate

5. 2-deoxy-2,2-difluoro-d-ribofuranose-3,5-dibenzoate-1-methanesulfonate

6. 2-deoxy-2,2-difluoro-d-erythro-ribofuranose-3,5-dibenzoate 1-methanesulfonate

7. 134877-42-2

8. 134877-43-3

9. 3,5-di-o-benzoyl-2-deoxy-2,2-difluoro-1-o-methanesulfonyl-d-ribofuranoside

10. 2-deoxy-2,2-difluoro-3,5-o-dibenzoylribose Mesylate

11. Schembl3075393

12. Amy22050

13. Mfcd09842850

14. Akos015900607

15. Cs-w006818

16. D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate1-methanesulfonate

17. Ds-13415

18. D83165

19. 111e119

20. A804846

21. 2-deoxy-2,2-difluoro-3,5-dibenzoyl-d-ribofuranose-1-methanesulfonate

22. D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate

23. D-erythro-pentofuranose,2-deoxy-2,2-difluoro-,3,5-dibenzoate1-methanesulfonate

24. ((2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methylbenzoate

25. ((2r,3r)-3-(benzoyloxy)-4,4-difluoro-5-(methylsulfonyloxy)tetrahydrofuran-2-yl)methyl Benzoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₈F₂O₈S
Molecular Weight	456.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	456.06904503 g/mol
Monoisotopic Mass	456.06904503 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	739
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1