CAS 80-18-2

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Also known as: 80-18-2, Methyl benzenesulphonate, Benzenesulfonic acid, methyl ester, Methyl besylate, Benzenesulfonic acid methyl ester, Methylbenzenesulfonate

Molecular Formula

C₇H₈O₃S

Molecular Weight

172.20 g/mol

InChI Key

CZXGXYBOQYQXQD-UHFFFAOYSA-N

FDA UNII

69X50842RM

1 2D Structure

CAS 80-18-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl benzenesulfonate

2.1.2 InChI

InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3

2.1.3 InChI Key

CZXGXYBOQYQXQD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COS(=O)(=O)C1=CC=CC=C1

2.2 Other Identifiers

2.2.1 UNII

69X50842RM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 80-18-2

2. Methyl Benzenesulphonate

3. Benzenesulfonic Acid, Methyl Ester

4. Methyl Besylate

5. Benzenesulfonic Acid Methyl Ester

6. Methylbenzenesulfonate

7. 20nd3-5

8. Nsc-3214

9. Methyl Ester Of Benzenesulphonic Acid

10. 69x50842rm

11. Ccris 9156

12. Nsc 3214

13. Einecs 201-256-8

14. Nsc 06624

15. Brn 0908448

16. Ai3-06624

17. Methyl Benzene Sulfonate

18. Methylbenzene Sulfonate

19. Methyl Benzene-sulfonate

20. Benzolsulfonsauremethylester

21. Benzenesulfonic Acid Methyl

22. Schembl94530

23. 4-11-00-00029 (beilstein Handbook Reference)

24. Dtxsid5052549

25. Unii-69x50842rm

26. Nsc3214

27. Bcp22900

28. Zinc1666649

29. Mfcd00014737

30. Akos000120218

31. Ps-10679

32. B0033

33. Cs-0020960

34. Ft-0622649

35. E76340

36. A839862

37. J-522589

38. Q18500364

39. Z45457929

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₈O₃S
Molecular Weight	172.20 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	172.01941529 g/mol
Monoisotopic Mass	172.01941529 g/mol
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	196
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