CAS 105627-79-0

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Also known as: 105627-79-0, Isoquinoline-5-sulphonyl chloride hydrochloride, Isoquinoline-5-sulfonyl chloride hcl, Isoquinoline-5-sulfonyl chloride, hydrochloride, Isoquinoline-5-sulfonyl chloride;hydrochloride, Isoquinoline-5-sulphonyl chloride, hcl

Molecular Formula

C₉H₇Cl₂NO₂S

Molecular Weight

264.13 g/mol

InChI Key

GZQNTWHQJJVIAK-UHFFFAOYSA-N

1 2D Structure

CAS 105627-79-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

isoquinoline-5-sulfonyl chloride;hydrochloride

2.1.2 InChI

InChI=1S/C9H6ClNO2S.ClH/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9;/h1-6H;1H

2.1.3 InChI Key

GZQNTWHQJJVIAK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 105627-79-0

2. Isoquinoline-5-sulphonyl Chloride Hydrochloride

3. Isoquinoline-5-sulfonyl Chloride Hcl

4. Isoquinoline-5-sulfonyl Chloride, Hydrochloride

5. Isoquinoline-5-sulfonyl Chloride;hydrochloride

6. Isoquinoline-5-sulphonyl Chloride, Hcl

7. 5-isoquinolinesulfonylchloride, Hydrochloride (1:1)

8. 5-isoquinolinesulfonyl Chloride Hydrochloride

9. 5-isoquinolinesulfonyl Chloride, Hydrochloride

10. Isoquinoline-5-sulfonylchloride Hydrochloride

11. Schembl987360

12. Amy9222

13. Dtxsid70519255

14. 5-isoquinolinesulfonyl Chloride.hcl

15. Act03708

16. Bcp09429

17. Mfcd08272853

18. Akos015897027

19. Ac-8863

20. Sb12511

21. As-19483

22. Bl003874

23. Ft-0656691

24. En300-42641

25. Isoquinolin-5-ylsulphonyl Chloride Hydrochloride

26. A801283

27. A840796

28. Isoquinoline-5-sulfonyl Chloride, Hydrochloride, Aldrichcpr

29. Isoquinoline-5-sulfonyl Chloride--hydrogen Chloride (1/1)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₇Cl₂NO₂S
Molecular Weight	264.13 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	262.9574550 g/mol
Monoisotopic Mass	262.9574550 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	298
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	2

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