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CAS 123855-55-0
PharmaCompass
CAS 123855-55-0
Also known as: 123855-55-0, Ak-48183, Acetic acid,2-[(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl ester, Furan-2-ylmethanesulfinyl(4-nitrophenyl)acetic acid, Acmc-209vwp, Ctk4b3658
Molecular Formula
C13H11NO6S
Molecular Weight
309.292  g/mol
InChI Key
DNKPBQVNNBANEQ-UHFFFAOYSA-N

1 2D Structure

CAS 123855-55-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(furan-2-ylmethylsulfinyl)-2-(4-nitrophenyl)acetic acid
2.1.2 InChI
InChI=1S/C13H11NO6S/c15-13(16)12(21(19)8-11-2-1-7-20-11)9-3-5-10(6-4-9)14(17)18/h1-7,12H,8H2,(H,15,16)
2.1.3 InChI Key
DNKPBQVNNBANEQ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=COC(=C1)CS(=O)C(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 123855-55-0

2. Ak-48183

3. Acetic Acid,2-[(2-furanylmethyl)sulfinyl]-, 4-nitrophenyl Ester

4. Furan-2-ylmethanesulfinyl(4-nitrophenyl)acetic Acid

5. Acmc-209vwp

6. Ctk4b3658

7. Dtxsid30721397

8. Molport-023-278-834

9. Act06270

10. Anw-45623

11. Cn-218

12. Akos015998858

13. Rl01087

14. Sc-47134

15. Ax8014603

16. Kb-193626

17. St2405919

18. Tc-134368

19. Ft-0643016

20. 4-nitrophenyl-2-(furfurylsulfinyl)acetic Acid

21. 4-nitrophenol

22. A-(2-furylmethylsulfinyl)acetate

23. 4-nitrophenyl2-(furan-2-yl-methylsulfinyl)acetate

24. [(furan-2-yl)methanesulfinyl](4-nitrophenyl)acetic Acid

25. 2-((furan-2-ylmethyl)sulfinyl)-2-(4-nitrophenyl)acetic Acid

2.3 Create Date
2012-07-12
3 Chemical and Physical Properties
Molecular Weight 309.292 g/mol
Molecular Formula C13H11NO6S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass309.031 g/mol
Monoisotopic Mass309.031 g/mol
Topological Polar Surface Area133 A^2
Heavy Atom Count21
Formal Charge0
Complexity415
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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