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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:25:06 UTC

Update Date

2021-09-26 22:53:46 UTC

HMDB ID

HMDB0245338

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2,2-Trifluoroethanesulfonyl chloride

Description

2,2,2-trifluoroethane-1-sulfonyl chloride belongs to the class of organic compounds known as sulfonyl chlorides. Sulfonyl chlorides are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine atom. Based on a literature review a significant number of articles have been published on 2,2,2-trifluoroethane-1-sulfonyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,2-trifluoroethanesulfonyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,2-Trifluoroethanesulfonyl chloride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,2,2-Trifluoroethane-1-sulphonyl chloride	Generator
2,2,2-Trifluoroethanesulphonyl chloride	Generator
Tresyl chloride	MeSH

Chemical Formula

C₂H₂ClF₃O₂S

Average Molecular Weight

182.54

Monoisotopic Molecular Weight

181.9416127

IUPAC Name

2,2,2-trifluoroethane-1-sulfonyl chloride

Traditional Name

2,2,2-trifluoroethanesulfonyl chloride

CAS Registry Number

Not Available

SMILES

FC(F)(F)CS(Cl)(=O)=O

InChI Identifier

InChI=1S/C2H2ClF3O2S/c3-9(7,8)1-2(4,5)6/h1H2

InChI Key

CXCHEKCRJQRVNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonyl chlorides. Sulfonyl chlorides are compounds containing a sulfonyl (R-S(=O)2-R') functional group singly bonded to a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Sulfonyl halides

Sub Class

Sulfonyl chlorides

Direct Parent

Sulfonyl chlorides

Alternative Parents

Substituents

Sulfonyl
Sulfonyl chloride
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organofluoride
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.45	ALOGPS
logP	0.91	ChemAxon
logS	-1.9	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.68 m³·mol⁻¹	ChemAxon
Polarizability	10.87 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	126.622	30932474
DeepCCS	[M-H]-	123.214	30932474
DeepCCS	[M-2H]-	160.137	30932474
DeepCCS	[M+Na]+	135.232	30932474
AllCCS	[M+H]+	136.4	32859911
AllCCS	[M+H-H2O]+	132.5	32859911
AllCCS	[M+NH4]+	140.0	32859911
AllCCS	[M+Na]+	141.0	32859911
AllCCS	[M-H]-	127.0	32859911
AllCCS	[M+Na-2H]-	129.7	32859911
AllCCS	[M+HCOO]-	132.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2,2-Trifluoroethanesulfonyl chloride	FC(F)(F)CS(Cl)(=O)=O	1192.0	Standard polar	33892256
2,2,2-Trifluoroethanesulfonyl chloride	FC(F)(F)CS(Cl)(=O)=O	785.7	Standard non polar	33892256
2,2,2-Trifluoroethanesulfonyl chloride	FC(F)(F)CS(Cl)(=O)=O	776.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-9600000000-19e44aab1d896a0f0f53	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride 10V, Negative-QTOF	splash10-001i-0900000000-dbdabedb99cde00d86f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride 20V, Negative-QTOF	splash10-001i-0900000000-dbdabedb99cde00d86f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride 40V, Negative-QTOF	splash10-001i-0900000000-dbdabedb99cde00d86f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride 10V, Positive-QTOF	splash10-001i-0900000000-fbff70d22a7a17f76fc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride 20V, Positive-QTOF	splash10-001i-0900000000-3166627aeea8968241ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoroethanesulfonyl chloride 40V, Positive-QTOF	splash10-0fr2-6900000000-3cad86f3fdbd6dfa6a78	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

66849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2,2,2-Trifluoroethanesulfonyl chloride (HMDB0245338)

MOL for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

3D MOL for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

3D SDF for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

3D-SDF for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

PDB for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

3D PDB for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

SMILES for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

INCHI for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

Structure for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

3D Structure for HMDB0245338 (2,2,2-Trifluoroethanesulfonyl chloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra