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2D Structure
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

2D Structure

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 Weight 172.20 g/mol
Molecular Formula C7H8O3S
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass172.01941529 g/mol
Monoisotopic Mass172.01941529 g/mol
Topological Polar Surface Area51.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity196
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1