CAS 6165-76-0

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Also known as: 6165-76-0, Prop-2-yn-1-yl 4-methylbenzenesulfonate, Prop-2-ynyl 4-methylbenzenesulfonate, Propargyl tosylate, P-toluenesulfonic acid, 2-propynyl ester, 2-propyn-1-ol, 4-methylbenzenesulfonate

Molecular Formula

C₁₀H₁₀O₃S

Molecular Weight

210.25 g/mol

InChI Key

LMBVCSFXFFROTA-UHFFFAOYSA-N

FDA UNII

XBC3GGJ44A

1 2D Structure

CAS 6165-76-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

prop-2-ynyl 4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3

2.1.3 InChI Key

LMBVCSFXFFROTA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC#C

2.2 Other Identifiers

2.2.1 UNII

XBC3GGJ44A

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 6165-76-0

2. Prop-2-yn-1-yl 4-methylbenzenesulfonate

3. Prop-2-ynyl 4-methylbenzenesulfonate

4. Propargyl Tosylate

5. P-toluenesulfonic Acid, 2-propynyl Ester

6. 2-propyn-1-ol, 4-methylbenzenesulfonate

7. Propargyl P-toluene Sulfonate

8. Xbc3ggj44a

9. P-toluenesulfonic Acid Propargyl Ester

10. Propargylp-toluenesulfonate

11. Brn 1912957

12. Ccris 9146

13. Unii-xbc3ggj44a

14. Propargyl P-toluenesulphonate

15. 2-propynyl P-toluenesulfonate

16. 4-11-00-00263 (beilstein Handbook Reference)

17. Schembl1117279

18. Dtxsid80210665

19. Act04128

20. Zinc2034118

21. Mfcd01462194

22. 2-propynyl 4-methylbenzenesulfonate #

23. Akos015840418

24. Ab10387

25. Ac-7059

26. Cs-w015112

27. As-19271

28. T1455

29. 1-((p-toluenesulfonyl)oxy)-2-propyne

30. Propargyl P-toluenesulfonate, >=97.0% (gc)

31. A852321

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀O₃S
Molecular Weight	210.25 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	210.03506535 g/mol
Monoisotopic Mass	210.03506535 g/mol
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	309
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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