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CAS 194032-33-2

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CHEMISTRY

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Chemistry

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Also known as: 194032-33-2, 4-fluoroisoquinoline-5-sulfonylchloride, 4-fluoro-5-isoquinolinesulfonyl chloride, 5-isoquinolinesulfonyl chloride, 4-fluoro-, Schembl31537, Dtxsid60474440

Molecular Formula

C₉H₅ClFNO₂S

Molecular Weight

245.66 g/mol

InChI Key

UZUCKWMDQGESLP-UHFFFAOYSA-N

CAS 194032-33-2

1 2D Structure

CAS 194032-33-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoroisoquinoline-5-sulfonyl chloride

2.1.2 InChI

InChI=1S/C9H5ClFNO2S/c10-15(13,14)8-3-1-2-6-4-12-5-7(11)9(6)8/h1-5H

2.1.3 InChI Key

UZUCKWMDQGESLP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=CN=CC(=C2C(=C1)S(=O)(=O)Cl)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 194032-33-2

2. 4-fluoroisoquinoline-5-sulfonylchloride

3. 4-fluoro-5-isoquinolinesulfonyl Chloride

4. 5-isoquinolinesulfonyl Chloride, 4-fluoro-

5. Schembl31537

6. Dtxsid60474440

7. Uzuckwmdqgeslp-uhfffaoysa-n

8. Bcp16160

9. Mfcd19200505

10. Akos006336280

11. Cs-w000384

12. Ac-30964

13. As-49756

14. Da-39389

15. En300-192298

16. L10023

17. A880218

18. 4-fluoro-5-isoquinolinesulfonyl Chloride; 5-chlorosulfonyl-4-fluoroisoquinoline; 5-isoquinolinesulfonyl Chloride,4-fluoro

2.3 Create Date

2006-11-06

3 Chemical and Physical Properties

Molecular Formula	C₉H₅ClFNO₂S
Molecular Weight	245.66 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	55.4
Heavy Atom Count	15
Formal Charge	0
Complexity	330
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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