CAS 906820-08-4

1 2D Structure

CAS 906820-08-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride

2.1.2 InChI

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

2.1.3 InChI Key

CZBQKKWMAVBCJX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 906820-08-4

2. 4-fluoroisoquinoline-5-sulfonyl Chloride Hcl

3. Schembl999448

4. 4-fluoro-isoquinoline-5-sulfonyl Chloride Hydrochloride

5. Bcp31362

6. Mfcd30342446

7. Sb13189

8. Db-106821

9. 4-fluoroisoquinoline-5-sulfonylchloridehydrochloride

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₉H₆Cl₂FNO₂S
Molecular Weight	282.12 g/mol
Hydrogen Bond Donor Count	1
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	16
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	2

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