CAS 865352-01-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride

2.1.2 InChI

InChI=1S/C9H6ClF5O3S/c10-19(16,17)8-5(9(13,14)15)2-1-3-6(8)18-4-7(11)12/h1-3,7H,4H2

2.1.3 InChI Key

DTNQLYAGRKNWMQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1)OCC(F)F)S(=O)(=O)Cl)C(F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 865352-01-8

2. 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonyl Chloride

3. Benzenesulfonyl Chloride, 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)-

4. Schembl4394385

5. Dtxsid90581555

6. Mfcd26142688

7. Zinc59714591

8. Akos028114713

9. Bs-17741

10. Cs-0199249

11. D81435

12. 2-(2,2-difluoro-ethoxy)-6-(trifluoromethyl)benzenesulfonyl Chloride

2.3 Create Date

2007-05-07

3 Chemical and Physical Properties

Molecular Formula	C₉H₆ClF₅O₃S
Molecular Weight	324.65 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	323.9646337 g/mol
Monoisotopic Mass	323.9646337 g/mol
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	392
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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