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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

CAS 80-18-2
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 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

BUILDING BLOCK

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