CAS 433-06-7 | 2,2,2-Trifluoroethyl 4-methylbenzenesulfonate | CAS Number 433-06-7

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433-06-7 | 2,2,2-Trifluoroethyl 4-methylbenzenesulfonate

CAS No: 433-06-7 Catalog No: AG003B2V MDL No:MFCD00000443

Product Description

Catalog Number:

AG003B2V

Chemical Name:

2,2,2-Trifluoroethyl 4-methylbenzenesulfonate

CAS Number:

433-06-7

Molecular Formula:

C9H9F3O3S

Molecular Weight:

254.2262

MDL Number:

MFCD00000443

IUPAC Name:

2,2,2-trifluoroethyl 4-methylbenzenesulfonate

InChI:

InChI=1S/C9H9F3O3S/c1-7-2-4-8(5-3-7)16(13,14)15-6-9(10,11)12/h2-5H,6H2,1H3

InChI Key:

IGKCQDUYZULGBM-UHFFFAOYSA-N

SMILES:

FC(COS(=O)(=O)c1ccc(cc1)C)(F)F

EC Number:

207-085-5

NSC Number:

77401

Properties

Complexity:

310

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

254.022g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

254.223g/mol

Monoisotopic Mass:

254.022g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

51.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.6

Literature

Title	Journal
8-(2,2,2-Trifluoro-ethoxy)quinolinium perchlorate-8-(2,2,2-trifluoro-ethoxy)quinoline (1/1).	Acta crystallographica. Section E, Structure reports online 20110501
Radiosynthesis of the tumor hypoxia marker [18F]TFMISO via O-[18F]trifluoroethylation reveals a striking difference between trifluoroethyl tosylate and iodide in regiochemical reactivity toward oxygen nucleophiles.	Bioorganic & medicinal chemistry 20110401
2,2,2-Trifluoro-ethyl 4-methyl-benzene-sulfonate.	Acta crystallographica. Section E, Structure reports online 20101101
Concise synthesis of halogenated chrysenes ([4]phenacenes) that favor pi-stack packing in single crystals.	Organic letters 20090903