ContaminantDB: Zinc trifluoromethanesulfonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:50 UTC

Update Date

2026-04-05 22:30:15 UTC

Accession Number

CHEM001257

Identification

Common Name

Zinc trifluoromethanesulfonate

Class

Small Molecule

Description

Zinc trifluoromethanesulfonate is the zinc salt of trifluoromethanesulfonic acid. It is commonly used as a Lewis acid catalyst. Zinc is a metallic element with the atomic number 30. It is found in nature most often as the mineral sphalerite. Though excess zinc in harmful, in smaller amounts it is an essential element for life, as it is a cofactor for over 300 enzymes and is found in just as many transcription factors. (2, 3, 6)

Contaminant Sources

T3DB toxins

Contaminant Type

Industrial/Workplace Toxin
Organic Compound
Organofluoride
Organometallic
Synthetic Compound
Zinc Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Zinc trifluoromethanesulfonic acid	Generator
Zinc trifluoromethanesulphonate	Generator
Zinc trifluoromethanesulphonic acid	Generator
Indium triflate	MeSH
In(otf)3	MeSH
Trifluoromethanesulfonic acid, silver (+1) salt	MeSH
Trifluoromethanesulfonic acid, lithium salt	MeSH
Cupric trifluoromethanesulfonate	MeSH
Trifluoromethanesulfonic acid, cerium (+3) salt	MeSH
Trifluoromethanesulfonic acid, indium salt	MeSH
Trifluoromethanesulfonic acid, lanthanum (+3) salt	MeSH
Silver triflate	MeSH
Trifluoromethanesulfonic acid, barium salt	MeSH
Al(otf)3	MeSH
Trifluoromethanesulfonic acid, cupric salt	MeSH
Trifluoromethanesulfonic acid, samarium salt	MeSH
As(otf)2	MeSH
Trifluoromethanesulfonic acid, aluminum salt	MeSH
Cu(otf)2	MeSH
Cerium triflate	MeSH
Mercury(II) trifluoromethanesulfonate	MeSH
Trifluoromethanesulfonate	MeSH
Zinc triflate	MeSH
Silver trifluoromethanesulfonate	MeSH
Eu(otf)3	MeSH
AgOTf CPD	MeSH
TFMSA CPD	MeSH
Trifluoromethanesulfonic acid	MeSH
Aluminum triflate	MeSH
Samarium triflate	MeSH
Trifluoromethanesulfonic acid, zinc salt	MeSH
Triflic acid	MeSH

Chemical Formula

C₂F₆O₆S₂Zn

Average Molecular Mass

363.547 g/mol

Monoisotopic Mass

361.833 g/mol

CAS Registry Number

54010-75-2

IUPAC Name

zinc(2+) ion ditrifluoromethanesulfonate

Traditional Name

zinc(2+) ion ditriflate

SMILES

[Zn++].[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F

InChI Identifier

InChI=1S/2CHF3O3S.Zn/c2*2-1(3,4)8(5,6)7;/h2*(H,5,6,7);/q;;+2/p-2

InChI Key

CITILBVTAYEWKR-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trifluoromethanesulfonates. These are alkanesulfonic acids, that contain a sulfonate group that is substituted with a trifluoromethyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Trifluoromethanesulfonates

Alternative Parents

Substituents

Trifluoromethanesulfonate
Methanesulfonate
Organosulfonic acid
Sulfonyl
Trihalomethane
Organic metal halide
Organic transition metal salt
Alkyl fluoride
Hydrocarbon derivative
Organic salt
Halomethane
Organic oxide
Organosulfur compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Alkyl halide
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

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

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3.13	ALOGPS
logP	1.15	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	15.86 m³·mol⁻¹	ChemAxon
Polarizability	7.45 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

Not Available

Toxicity Profile

Route of Exposure

Oral (3) ; inhalation (3) ; dermal (3)

Mechanism of Toxicity

Anaemia results from the excessive absorption of zinc suppressing copper and iron absorption, most likely through competitive binding of intestinal mucosal cells. Unbalanced levels of copper and zinc binding to Cu,Zn-superoxide dismutase has been linked to amyotrophic lateral sclerosis (ALS). Stomach acid dissolves metallic zinc to give corrosive zinc chloride, which can cause damage to the stomach lining. Metal fume fever is thought to be an immune response to inhaled zinc. (2, 3, 1)

Metabolism

Zinc can enter the body through the lungs, skin, and gastrointestinal tract. Intestinal absorption of zinc is controlled by zinc carrier protein CRIP. Zinc also binds to metallothioneins, which help prevent absorption of excess zinc. Zinc is widely distributed and found in all tissues and tissues fluids, concentrating in the liver, gastrointestinal tract, kidney, skin, lung, brain, heart, and pancreas. In the bloodstream zinc is found bound to carbonic anhydrase in erythrocytes, as well as bound to albumin, _2-macroglobulin, and amino acids in the the plasma. Albumin and amino acid bound zinc can diffuse across tissue membranes. Zinc is excreted in the urine and faeces. (3)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Zinc trifluoromethanesulfonate is commonly used as a Lewis acid catalyst. (6)

Minimum Risk Level

Intermediate Oral: 0.3 mg/kg/day (5) Chronic Oral: 0.3 mg/kg/day (5)

Health Effects

Chronic exposure to zinc causes anemia, atazia, lethargy, and decreases the level of good cholesterol in the body. It is also believed to cause pancreatic and reproductive damage. (3)

Symptoms

Ingestion of large doses of zinc causes stomach cramps, nausea, and vomiting. Acute inhalation of large amounts of zinc causes metal fume fever, which is characterized by chills, fever, headache, weakness, dryness of the nose and throat, chest pain, and coughing. Dermal contact with zinc results in skin irritation. (3)

Treatment

Zinc poisoning is treated symptomatically, often by administering fluids such as water or milk, or with gastric lavage. (3)

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

Zinc trifluoromethanesulfonate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

104671

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

Zinc trifluoromethanesulfonate (CHEM001257)

Structure for CHEM001257: Zinc trifluoromethanesulfonate