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792446

Sigma-Aldrich

Sodium 1,1-difluoro-4-(2-methyl-1,3-dioxolan-2-yl)butane-1-sulfinate

Synonym(s):

Shabat Sulfinate

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About This Item

Empirical Formula (Hill Notation):
C8H13F2NaO4S
CAS Number:
1584701-12-1
Molecular Weight:
266.24
MDL number:
MFCD28016342
UNSPSC Code:
12352005
PubChem Substance ID:
329768334
NACRES:
NA.22

form

solid

Quality Level

100

reaction suitability

reaction type: C-C Bond Formation
reagent type: catalyst
reaction type: C-H Activation
reagent type: linker

functional group

ether
fluoro
ketal
sulfinic acid

SMILES string

[O-]S(C(F)(F)CCCC1(C)OCCO1)=O.[Na+]

InChI

1S/C8H14F2O4S.Na/c1-7(13-5-6-14-7)3-2-4-8(9,10)15(11)12;/h2-6H2,1H3,(H,11,12);/q;+1/p-1

InChI key

UDXMRVSKBPZBMK-UHFFFAOYSA-M

Application

Shabat sulfinate is a difluoroalkyl ketal sulfinate sodium salt that has been used as a reagent for the introduction of the ketone functional groups on heterocyclic bioactive molecules via derivatization of C-H bonds.

Other Notes

Tagging the Untaggable: A Difluoroalkyl-Sulfinate Ketone-Based Reagent for Direct C-H Functionalization of Bioactive Heteroarenes

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

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Certificates of Analysis (COA)

Lot/Batch Number
MKBX1784V

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Samer Gnaim et al.
Bioconjugate chemistry, 27(9), 1965-1971 (2016-08-06)
We have developed a new difluoroalkyl ketal sulfinate salt reagent suitable for direct derivatization of heteroarene C-H bonds. The reagent is capable of introducing a ketone functional group on heteroarene bioactive compounds via a one-pot reaction. Remarkably, in three examples

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