ContaminantDB: Acetic acid, 2,2-difluoro-2-(fluorosulfonyl)-, trimethylsilyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:07:57 UTC

Update Date

2016-11-09 01:14:02 UTC

Accession Number

CHEM009610

Identification

Common Name

Acetic acid, 2,2-difluoro-2-(fluorosulfonyl)-, trimethylsilyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetic acid	Generator
Trimethylsilyl 2,2-difluoro-2-(fluorosulphonyl)acetate	Generator
Trimethylsilyl 2,2-difluoro-2-(fluorosulphonyl)acetic acid	Generator
Trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate	MeSH

Chemical Formula

C₅H₉F₃O₄SSi

Average Molecular Mass

250.260 g/mol

Monoisotopic Mass

249.994 g/mol

CAS Registry Number

120801-75-4

IUPAC Name

trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate

Traditional Name

trimethylsilyl 2,2-difluoro-2-(fluorosulfonyl)acetate

SMILES

C[Si](C)(C)OC(=O)C(F)(F)S(F)(=O)=O

InChI Identifier

InChI=1S/C5H9F3O4SSi/c1-14(2,3)12-4(9)5(6,7)13(8,10)11/h1-3H3

InChI Key

XHVSCKNABCCCAC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trimethylsilyl esters. These are organoheterosilanes, bearing a silicon atom that is linked to three methyl groups and is O-esterified.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trimethylsilyl esters

Alternative Parents

Substituents

Trimethylsilyl ester
Alpha-halocarboxylic acid derivative
Trialkylheterosilane
Alpha-halocarboxylic acid or derivatives
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl fluoride
Sulfonyl
Sulfonyl halide
Carboxylic acid salt
Organoheterosilane
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic metalloid salt
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic oxide
Alkyl fluoride
Carbonyl group
Organosulfur compound
Hydrocarbon derivative
Organic oxygen compound
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.15	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	39.1 m³·mol⁻¹	ChemAxon
Polarizability	18.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-995754794b2c3308a233	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0190000000-808a9c05389fe6532937	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fir-4940000000-94cb33215ad54f56f413	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1090000000-5a7bc10806ffacb193d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4290000000-3ae4dedab5678dffbf81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9300000000-9535312874d2fd1617b9	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

2778022

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Acetic acid, 2,2-difluoro-2-(fluorosulfonyl)-, trimethylsilyl ester (CHEM009610)

Structure for CHEM009610: Acetic acid, 2,2-difluoro-2-(fluorosulfonyl)-, trimethylsilyl ester