CAS 31618-90-3

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BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 6 Related Intermediates

2 Suppliers
2 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 31618-90-3, Diethyl (tosyloxy)methylphosphonate, Diethoxyphosphorylmethyl 4-methylbenzenesulfonate, Diethyl 4-toluenesulfonyloxymethylphosphonate, Diethyl p-toluenesulfonyloxymethylphosphonate, Diethyl p-toluenesulfonyloxy methylphosphonate

Molecular Formula

C₁₂H₁₉O₆PS

Molecular Weight

322.32 g/mol

InChI Key

UOEFFQWLRUBDME-UHFFFAOYSA-N

1 2D Structure

CAS 31618-90-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethoxyphosphorylmethyl 4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

2.1.3 InChI Key

UOEFFQWLRUBDME-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOP(=O)(COS(=O)(=O)C1=CC=C(C=C1)C)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31618-90-3

2. Diethyl (tosyloxy)methylphosphonate

3. Diethoxyphosphorylmethyl 4-methylbenzenesulfonate

4. Diethyl 4-toluenesulfonyloxymethylphosphonate

5. Diethyl P-toluenesulfonyloxymethylphosphonate

6. Diethyl P-toluenesulfonyloxy Methylphosphonate

7. Diethyl Tosyloxymethylphosphonate

8. Phosphonic Acid, [[[(4-methylphenyl)sulfonyl]oxy]methyl]-, Diethyl Ester

9. Diethyl P-toluenesulfonyloxymethyl Phosphonate

10. Tosyloxymethyl Diethyl Phosphonate

11. (diethoxyphosphoryl)methyl4-methylbenzenesulfonate

12. Schembl139911

13. Tosyloxymethyl Diethylphosphonate

14. Dtxsid60400648

15. Act01151

16. Bcp13832

17. Diethyl (tosyloxy)methyl Phosphonate

18. Zinc4352618

19. Ac-334

20. Mfcd03412078

21. Akos000122757

22. Cs-w019678

23. As-15419

24. Iethyl P-toluenesulfonyloxymethylphosphonate

25. Tosyloxymethylphosphonic Acid Diethyl Ester

26. (diethoxyphosphoryl)methyl P-toluenesulfonate

27. Am20090682

28. D4968

29. Diethyl P-tolunesulponyloxymethyl Phosphonate

30. Ft-0602108

31. Diethyl P-toluene Sulfonyloxy Methylphosphonate

32. D70886

33. Diethyl (p-toluenesulfonyloxymethyl)phosphonate

34. (diethoxyphosphoryl)methyl-4-methylbenzenesulfonate

35. 618d903

36. A820931

37. J-501801

38. (diethoxyphosphoryl)methyl 4-methylbenzene-1-sulfonate

39. Toluene-4-sulfonic Acid Diethoxy-phosphorylmethyl Ester

40. (p-toluenesulfonyloxymethyl)phosphonic Acid Diethyl Ester

41. P-toluenesulfonic Acid (diethoxyphosphoryl)methyl Ester

42. 4-methylbenzenesulfonic Acid Diethoxyphosphorylmethyl Ester

43. Phosphonic Acid, P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]-, Diethyl Ester

2.3 Create Date

2005-09-13

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉O₆PS
Molecular Weight	322.32 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	322.06399649 g/mol
Monoisotopic Mass	322.06399649 g/mol
Topological Polar Surface Area	87.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	412
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1