CAS 2449-35-6

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Also known as: 2449-35-6, 4,4'-dicarboxydiphenyl sulfone, 4-(4-carboxyphenyl)sulfonylbenzoic acid, 4,4'-sulfonylbis-benzoic acid, Benzoic acid, 4,4'-sulfonylbis-, P,p'-sulfonyl dibenzoic acid

Molecular Formula

C₁₄H₁₀O₆S

Molecular Weight

306.29 g/mol

InChI Key

SQJQLYOMPSJVQS-UHFFFAOYSA-N

1 2D Structure

CAS 2449-35-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-carboxyphenyl)sulfonylbenzoic acid

2.1.2 InChI

InChI=1S/C14H10O6S/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,(H,15,16)(H,17,18)

2.1.3 InChI Key

SQJQLYOMPSJVQS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2449-35-6

2. 4,4'-dicarboxydiphenyl Sulfone

3. 4-(4-carboxyphenyl)sulfonylbenzoic Acid

4. 4,4'-sulfonylbis-benzoic Acid

5. Benzoic Acid, 4,4'-sulfonylbis-

6. P,p'-sulfonyl Dibenzoic Acid

7. 4,4-sulfonyldibenzoic Acid

8. 4,4''-sulfonyldibenzoic Acid

9. Chembl220175

10. Nsc-12451

11. 4-(4-carboxybenzenesulfonyl)benzoic Acid

12. Benzoic Acid,4,4'-sulfonylbis-

13. 4,4'-sulfonyldibenzoicacid

14. Dicarboxydiphenylsulfone

15. 4-[(4-carboxybenzene)sulfonyl]benzoic Acid

16. P,p'-sulfonyldibenzoic Acid

17. Oprea1_284611

18. Oprea1_350644

19. Schembl22349

20. Yswg502

21. Dtxsid50279360

22. Sqjqlyompsjvqs-uhfffaoysa-n

23. Nsc12451

24. 4,4'-sulfonyldibenzoic Acid, 97%

25. Bdbm50293597

26. Mfcd00020375

27. Stk366523

28. Akos003242095

29. Cs-w009431

30. As-60544

31. D2367

32. Ns00127841

33. T70635

34. Sr-01000312649

35. Sr-01000312649-1

36. 4-(trans-4-pentylcyclohexyl)-3,4-difluorobiphenyl

37. Inchi=1/c14h10o6s/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,(h,15,16)(h,17,18

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₀O₆S
Molecular Weight	306.29 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	117
Heavy Atom Count	21
Formal Charge	0
Complexity	450
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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