CAS 511545-94-1

1 2D Structure

CAS 511545-94-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonan-1-ol

2.1.2 InChI

InChI=1S/C14H25F5OS/c15-13(16,14(17,18)19)9-8-12-21-11-7-5-3-1-2-4-6-10-20/h20H,1-12H2

2.1.3 InChI Key

AZSKACXKBRDCBY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCCCO)CCCCSCCCC(C(F)(F)F)(F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 511545-94-1

2. 9-[(4,4,5,5,5-pentafluoropentyl)thio]-1-nonanol

3. 9-[(4,4,5,5,5-pentafluoropentyl)thio]nonanol

4. 1-nonanol, 9-[(4,4,5,5,5-pentafluoropentyl)thio]

5. 9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonan-1-ol

6. 9-((4,4,5,5,5-pentafluoropentyl)thio)nonan-1-ol

7. Schembl4730525

8. Dtxsid20704896

9. Azskacxkbrdcby-uhfffaoysa-n

10. Bcp20015

11. Akos015968355

12. Ac-8875

13. Ft-0673587

14. Ns00019102

2.3 Create Date

2011-11-16

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₅F₅OS
Molecular Weight	336.41 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	45.5
Heavy Atom Count	21
Formal Charge	0
Complexity	246
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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