CAS 40412-06-4

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4 End Use APIs
25 Related Intermediates

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1 Intermediates

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Chemistry

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Also known as: 40412-06-4, 2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate, 2-(2-thienyl)ethyl 4-methylbenzenesulfonate, 2-thiopheneethanol tosylate, 2-thiophen-2-ylethyl 4-methylbenzenesulfonate, Dkb7rkl3u8

Molecular Formula

C₁₃H₁₄O₃S₂

Molecular Weight

282.4 g/mol

InChI Key

HLPRKWVEMYDPAU-UHFFFAOYSA-N

FDA UNII

DKB7RKL3U8

1 2D Structure

CAS 40412-06-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-thiophen-2-ylethyl 4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3

2.1.3 InChI Key

HLPRKWVEMYDPAU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CS2

2.2 Other Identifiers

2.2.1 UNII

DKB7RKL3U8

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 40412-06-4

2. 2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate

3. 2-(2-thienyl)ethyl 4-methylbenzenesulfonate

4. 2-thiopheneethanol Tosylate

5. 2-thiophen-2-ylethyl 4-methylbenzenesulfonate

6. Dkb7rkl3u8

7. 2-(2-thienyl)ethyl Toluene-p-sulfonate

8. P-toluenesulfonic Acid 2-(2-thienyl)ethyl Ester

9. Einecs 254-911-5

10. 2-thiopheneethanol, 2-(4-methylbenzenesulfonate)

11. Toluene-4-sulfonic Acid 2-thiophen-2-yl-ethyl Ester

12. Unii-dkb7rkl3u8

13. 2-thiopheneethanol 2-(4-methylbenzenesulfonate)

14. Schembl1418052

15. Dtxsid80193429

16. Amy38861

17. Bcp22702

18. Cs-m1300

19. Zinc2541800

20. Mfcd05150366

21. Akos015998847

22. 2-(2-thienyl)ethyl P-toluenesulfonate

23. 2-(2-thienyl)ethyl-4-toluene Sulfonate

24. 2-thienylethyl P-toluenesulfonate

25. 2-(2-thienyl)ethyl Paratoluene Sulfonate

26. Ac-23325

27. As-17867

28. 2-(2-thienyl)-ethyl Para-toluenesulfonate

29. 2-(2-thienyl)-ethyl Paratoluene Sulfonate

30. 2-[2-(4-toluenesulfonyloxy)ethyl]thiophene

31. Db-014097

32. 2-thiopheneethanol, 4-methylbenzenesulfonate

33. Ft-0659609

34. T3064

35. [2-(2-thienyl)ethyl] 4-methylbenzenesulfonate

36. 2-(thiophen-2-yl)ethyl4-methylbenzenesulfonate

37. A25004

38. H10887

39. 412t064

40. W-110931

41. 4-methylbenzenesulfonic Acid 2-(2-thienyl)ethyl Ester;2-(2-thienyl)ethyl 4-methylbenzenesulfonate;2-thiopheneethanol Tosylate;2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate;2-(2-thienyl)ethyl 4-methylbenzenesulfonate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄O₃S₂
Molecular Weight	282.4 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	282.03843665 g/mol
Monoisotopic Mass	282.03843665 g/mol
Topological Polar Surface Area	80 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	340
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