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2D Structure
Also known as: 1223-31-0, Bis(4-nitrophenyl) sulfide, 4,4'-dinitrodiphenyl sulfide, 4-nitrophenyl sulfide, Bis(p-nitrophenyl)sulfide, Bis(4-nitrophenyl) sulphide
Molecular Formula
C12H8N2O4S
Molecular Weight
276.27  g/mol
InChI Key
ZZTJMQPRKBNGNX-UHFFFAOYSA-N
FDA UNII
H9L58S7KDK

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
2.1.2 InChI
InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
2.1.3 InChI Key
ZZTJMQPRKBNGNX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1[N+](=O)[O-])SC2=CC=C(C=C2)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
H9L58S7KDK
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1223-31-0

2. Bis(4-nitrophenyl) Sulfide

3. 4,4'-dinitrodiphenyl Sulfide

4. 4-nitrophenyl Sulfide

5. Bis(p-nitrophenyl)sulfide

6. Bis(4-nitrophenyl) Sulphide

7. Benzene, 1,1'-thiobis[4-nitro-

8. P,p'-dinitrodiphenyl Sulfide

9. Sulfide, Bis(p-nitrophenyl)

10. 1-nitro-4-(4-nitrophenyl)sulfanylbenzene

11. Benzene, 1,1'-thiobis(4-nitro-

12. Di(p-nitrophenyl) Sulfide

13. 1-nitro-4-[(4-nitrophenyl)sulfanyl]benzene

14. Nsc 11350

15. H9l58s7kdk

16. 4,4'-dinitrodiphenylsulphide

17. Mfcd00039745

18. Nsc-11350

19. Nsc629272

20. 1-nitro-4-(4-nitrophenyl)sulfanyl-benzene

21. Einecs 214-950-0

22. Brn 2058966

23. Dinitrodiphenyl Sulfide

24. 1-nitro-4-[(4-nitrophenyl)thio]benzene

25. Bis(4-nitrophenyl)sulfane

26. 4,4'-dinitrophenylsulfide

27. Di(4-nitrophenyl) Sulfide

28. Unii-h9l58s7kdk

29. Sulphide, Bis(p-nitrophenyl)

30. Benzene,1'-thiobis[4-nitro-

31. Schembl4163474

32. 1,1'-thiobis(4-nitrobenzene)

33. Dtxsid9061629

34. Zztjmqprkbngnx-uhfffaoysa-

35. Nsc11350

36. Zinc1712904

37. Akos001038321

38. Nsc-629272

39. As-60187

40. Db-041662

41. Cs-0206171

42. D0847

43. Ft-0633499

44. En300-17123

45. 1-nitro-4-[(4-nitrophenyl)sulfanyl]benzene #

46. D89728

47. J-519880

48. Hydroxy(4-((4-(hydroxy(oxido)amino)phenyl)thio)phenyl)azane Oxide

49. Dimethyl4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 276.27 g/mol
Molecular Formula C12H8N2O4S
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass276.02047791 g/mol
Monoisotopic Mass276.02047791 g/mol
Topological Polar Surface Area117 Ų
Heavy Atom Count19
Formal Charge0
Complexity294
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1