CAS 40412-06-4

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

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CAS Number

40412-06-4

Intermediate Name

2-(2-thienyl)ethyl toluene-p-sulpho...

About the Company

LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients an...

LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients and intermediate chemicals for generic pharmaceutical companies. Our Development Team focus strategically on the core therapeutic areas: cardiovascular, anti-depressant, allergic, healthcare and plant extraction. We provide technical support and efficient regulatory documentation for manufacturers, intellectual property(IP) was always carefully considered as well. We also provide excellent outsourcing services to customers and laboratory support.

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CAS Number

40412-06-4

Intermediate Name

2-(Thiophen-2-Yl)Ethyl 4-Methylbenz...

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Suraj Laboratories Private Limited, established in 2021, is a pharmaceutical firm providing Contract Rese...

Suraj Laboratories Private Limited, established in 2021, is a pharmaceutical firm providing Contract Research and Manufacturing Services (CRAMS), Custom Synthesis, and cGMP scale manufacturing services necessary for the large-scale production of Active Pharmaceutical Ingredients (APIs), Saleable Intermediates for APIs, and Key Starting Materials (KSMs). It operates as a specialized pharmaceutical bulk drug manufacturing entity located in India.

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40412-06-4

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Toluene-4-sulfonicacid thiophene-2-...

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VASUDHA PHARMA CHEM LIMITED was incorporated, as a public limited company under the Companies Act, 1956 i...

VASUDHA PHARMA CHEM LIMITED was incorporated, as a public limited company under the Companies Act, 1956 in 1994-95 at Hyderabad in the state of Telangana, India. The company is engaged in the manufacturing of Active Pharmaceutical Ingredients (APIs), Pharma Intermediates for catering to the Global market. Initially, the focus was on the development of cost effective processes for several intermediates related to piperidone & piperidine derivatives. By 2003-04, the company gained world class expertise and became the largest manufacturer of piperidone & piperidine derivatives in the world.

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