ContaminantDB: Sulfuryl fluoride

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:43:24 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004390

Identification

Common Name

Sulfuryl fluoride

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Difluorodioxosulfur	ChEBI
SF2O2	ChEBI
SO2f2	ChEBI
Sulfonyl fluoride	ChEBI
Sulfur difluoride dioxide	ChEBI
Sulfur dioxide difluoride	ChEBI
Sulfuric oxyfluoride	ChEBI
Sulfurylfluorid	ChEBI
Sulphuryl difluoride	ChEBI
Sulphuryl fluoride	ChEBI
Difluorodioxosulphur	Generator
Sulphonyl fluoride	Generator
Sulphur difluoride dioxide	Generator
Sulphur dioxide difluoride	Generator
Sulphuric oxyfluoride	Generator
Sulphurylfluorid	Generator
Sulfuryl difluoride	Generator
Sulfuryl fluoride	ChEBI
Vikane	MeSH

Chemical Formula

F₂O₂S

Average Molecular Mass

102.061 g/mol

Monoisotopic Mass

101.959 g/mol

CAS Registry Number

2699-79-8

IUPAC Name

sulfuroyl difluoride

Traditional Name

sulfonyl fluoride

SMILES

FS(F)(=O)=O

InChI Identifier

InChI=1S/F2O2S/c1-5(2,3)4

InChI Key

OBTWBSRJZRCYQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Halogen organides

Sub Class

Halogen oxides

Direct Parent

Halogen oxides

Alternative Parents

Inorganic oxides

Substituents

Halogen oxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

sulfuryl halide (CHEBI:39287 )

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
logP	0.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.64 m³·mol⁻¹	ChemAxon
Polarizability	5.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-4900000000-dd94087583ee09508150	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-e7fe73dfaac5bdc96421	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-e7fe73dfaac5bdc96421	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-e7fe73dfaac5bdc96421	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-f799c35fe165b69476cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-f799c35fe165b69476cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-f799c35fe165b69476cf	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

HMDB0258613

FooDB ID

FDB014551

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

Sulfuryl fluoride

Chemspider ID

16647

ChEBI ID

39287

PubChem Compound ID

Not Available

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

Sulfuryl fluoride (CHEM004390)

Structure for CHEM004390: Sulfuryl fluoride