CAS 84449-65-0

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5 End Use APIs
27 Related Intermediates

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Also known as: 84449-65-0, [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate, 4-(6-(methylsulfonyloxy)benzo[b]thiophen-2-yl)phenyl methanesulfonate, 2-[4-[(methylsulfonyl)oxy]phenyl]-benzo[b]thiophene-6-ol 6-methanesulfonate, 4-(6-methylsulfonyloxybenzothiophen-2-yl)phenyl methanesulfonate, 4-(6-(methylsulfonyloxy)benzo(b)thiophen-2-yl)phenyl methanesulfonate

Molecular Formula

C₁₆H₁₄O₆S₃

Molecular Weight

398.5 g/mol

InChI Key

OPKQAMCWGICRGH-UHFFFAOYSA-N

1 2D Structure

CAS 84449-65-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] methanesulfonate

2.1.2 InChI

InChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3

2.1.3 InChI Key

OPKQAMCWGICRGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OC1=CC=C(C=C1)C2=CC3=C(S2)C=C(C=C3)OS(=O)(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84449-65-0

2. [4-(6-methylsulfonyloxy-1-benzothiophen-2-yl)phenyl] Methanesulfonate

3. 4-(6-(methylsulfonyloxy)benzo[b]thiophen-2-yl)phenyl Methanesulfonate

4. 2-[4-[(methylsulfonyl)oxy]phenyl]-benzo[b]thiophene-6-ol 6-methanesulfonate

5. 4-(6-methylsulfonyloxybenzothiophen-2-yl)phenyl Methanesulfonate

6. 4-(6-(methylsulfonyloxy)benzo(b)thiophen-2-yl)phenyl Methanesulfonate

7. Raloxifene Impurity 3

8. Ec 806-588-2

9. Schembl6837014

10. Dtxsid50534769

11. 4-(6-((methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenylmethanesulfonate

12. Mfcd16620994

13. Zinc39473703

14. 4-{6-[(methanesulfonyl)oxy]-1-benzothiophen-2-yl}phenyl Methanesulfonate

15. Ds-3708

16. Cs-0210889

17. Ft-0727819

18. F16084

19. A916151

20. 2-(4-hydroxyphenyl)benzo[b]thiophen-6-ol Bimesylate

21. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)benzo[b]thiophene

22. 2-[4-[methylsulfonyloxy]phenyl]-benzo[b]thiophene-6-ol 6-methanesulfonate

23. 6-methanesulfonyloxy-2-(4-methanesulfonyloxyphenyl)-benzo[b]thiophene

24. Methanesulfonic Acid 2-[4-(methylsulfonyloxy)phenyl]benzo[b]thiophene-6-yl Ester

25. 2-[4-[(methylsulfonyl)oxy]phenyl]benzo[b]thien-6-yl Methanesulfonate; 2-[4-[(methylsulfonyl)oxy]phenyl]-benzo[b]thiophene-6-ol Methanesulfonate; 4-(6-((methylsulfonyl)oxy)benzo[b]thiophen-2-yl)phenyl Methanesulfonate

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄O₆S₃
Molecular Weight	398.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	397.99525168 g/mol
Monoisotopic Mass	397.99525168 g/mol
Topological Polar Surface Area	132 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	655
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