CAS 1156-50-9

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Also known as: 1156-50-9, 4-nitrophenyl sulfone, Bis(4-nitrophenyl)sulfone, Bis(4-nitrophenyl) sulphone, 4,4'-dinitrodiphenyl sulfone, 1-nitro-4-(4-nitrophenyl)sulfonylbenzene

Molecular Formula

C₁₂H₈N₂O₆S

Molecular Weight

308.27 g/mol

InChI Key

BVHNGWRPAFKGFP-UHFFFAOYSA-N

1 2D Structure

CAS 1156-50-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-nitro-4-(4-nitrophenyl)sulfonylbenzene

2.1.2 InChI

InChI=1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H

2.1.3 InChI Key

BVHNGWRPAFKGFP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1156-50-9

2. 4-nitrophenyl Sulfone

3. Bis(4-nitrophenyl)sulfone

4. Bis(4-nitrophenyl) Sulphone

5. 4,4'-dinitrodiphenyl Sulfone

6. 1-nitro-4-(4-nitrophenyl)sulfonylbenzene

7. 4,4'-dinitrodiphenylsulfone

8. Benzene, 1,1'-sulfonylbis[4-nitro-

9. Benzene, 1,1'-sulfonylbis(4-nitro-

10. 4,4'-sulfonylbis(nitrobenzene)

11. Nsc20609

12. Nsc-20609

13. Bis(p-nitrophenyl) Sulfone

14. 1,1'-sulfonylbis(4-nitrobenzene)

15. Einecs 214-589-9

16. Nsc 20609

17. Brn 2060993

18. Sulfone, Bis(p-nitrophenyl)

19. Benzene, 1,1'-sulfonylbis(4-nitro- (9ci)

20. Dextro Camphorquinone

21. Compound 1 Analog 13

22. 1-nitro-4-[(4-nitrobenzene)sulfonyl]benzene

23. 4-06-00-01698 (beilstein Handbook Reference)

24. 4-nitro-phenyl-sulfone

25. Chembl215397

26. Schembl3158508

27. Bdbm11302

28. Dtxsid60151143

29. Zinc1571129

30. Mfcd00010447

31. Akos001038366

32. 1-nitro-4-(4-nitrophenyl)sulfonyl-benzene

33. Db-041281

34. Cs-0441411

35. Ft-0633413

36. D89946

37. J-003313

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₈N₂O₆S
Molecular Weight	308.27 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	308.01030715 g/mol
Monoisotopic Mass	308.01030715 g/mol
Topological Polar Surface Area	134 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	447
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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