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2D Structure
Also known as: 3972-36-9, (2s)-2-benzylbutanedioic acid, (s)-benzylsuccinic acid, Butanedioic acid, (phenylmethyl)-, (2s)-, (s)-2-benzylsuccinicacid, S-benzylsuccinic acid
Molecular Formula
C11H12O4
Molecular Weight
208.21  g/mol
InChI Key
GTOFKXZQQDSVFH-VIFPVBQESA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-benzylbutanedioic acid
2.1.2 InChI
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m0/s1
2.1.3 InChI Key
GTOFKXZQQDSVFH-VIFPVBQESA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)C[C@@H](CC(=O)O)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 3972-36-9

2. (2s)-2-benzylbutanedioic Acid

3. (s)-benzylsuccinic Acid

4. Butanedioic Acid, (phenylmethyl)-, (2s)-

5. (s)-2-benzylsuccinicacid

6. S-benzylsuccinic Acid

7. S-benzyl Succinic Acid

8. (2r)-2-benzylsuccinic Acid

9. Mfcd00798341

10. Nsc-20708

11. L-benzylsuccinate

12. Ncistruc1_000537

13. Ncistruc2_000457

14. (2s)-2-benzylsuccinic Acid

15. Schembl5688996

16. Chembl1741738

17. Dtxsid2050405

18. Zinc291740

19. Amy22233

20. Bcp04296

21. Nci20708

22. Ccg-38011

23. Ncgc00013270

24. Akos015839025

25. Akos015888147

26. Ac-2816

27. Cs-w002684

28. Ds-1848

29. Ncgc00013270-02

30. Ncgc00096389-01

31. Db-001140

32. A6634

33. B4142

34. 2-benzyl-succinic Acid;(s)-2-benzylsuccinic Acid

35. 972b369

36. Q-101032

2.3 Create Date
2005-06-24
3 Chemical and Physical Properties
Molecular Weight 208.21 g/mol
Molecular Formula C11H12O4
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass208.07355886 g/mol
Monoisotopic Mass208.07355886 g/mol
Topological Polar Surface Area74.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity231
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1