Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate (CED0181919)

Record Information
Version1.0
Creation Date2026-04-06 07:16:51 UTC
Update Date2026-05-21 07:35:17 UTC
Accession NumberCHEM119774
Identification
Common NameDimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate
ClassSmall Molecule
Description
Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate is an organic compound with the formula C12H11F9O3S2 and an average molecular weight of 438.32 g/mol. Dimethyl(phenyl)sulfonium nonafluorobutane-1-sulfonate belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. This compound has been identified in or released from 32 recorded sources across various sectors. Within electrical and electronic equipment, it is found in batteries, cell phones, capacitors, printed circuit boards, and wires and cables. It is present in aquatic systems and sediments, including freshwater, seawater, groundwater, and surface water. In relation to drinking water and water supply, it is detected in bottled water, tap water, desalinated water, and drinking water. It is also found in wastewater, sanitation, and biosolids, specifically in wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, the compound is associated with agriculture and land management via pesticides and irrigation water, and it is found in textiles, leather, and furnishings, including synthetic textiles and carpets and rugs, among 8 more sectors. Recorded exposure routes for the substance include oral, inhalation, and touch.
Contaminant Type
  • PFAS
  • PMT
Chemical Structure
SynonymsNot Available
Chemical FormulaC12H11F9O3S2
Average Molecular Mass438.320 g/mol
Monoisotopic Mass438.001 g/mol
CAS Registry Number220133-51-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESC[S](C)C1=CC=CC=C1.[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C8H11S.C4HF9O3S/c1-9(2)8-6-4-3-5-7-8;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-7H,1-2H3;(H,14,15,16)/q+1;/p-1
InChI KeyMLBXQNFRDRQIOL-UHFFFAOYSA-M
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
231.0Log mg/kg[130:410]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
7PesticidesAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)785.421
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)674.408
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1094.02
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)282.281
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)1497.51
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)327.745
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2119.29
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)1235.55
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)1665.27
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)1860.67
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)552.262
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial structureClick to view 3D structureSuccinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrialP21912HumansPredicted (SEA)20.63
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)1749.43
Click to view 3D structureGeneral amino acid permease AGP1P25376Saccharomyces cerevisiae S288cPredicted (SEA)64.3813
Oxysterols receptor LXR-beta structureClick to view 3D structureOxysterols receptor LXR-betaP55055HumansPredicted (SEA)370.796
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)983.236
Click to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)159.513
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)1312.15
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)2221.74
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)2225.4
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)2330.03
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)1141.5
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)2232.25
Click to view 3D structureBeta-carbonic anhydrase 1P9WPJ7Mycobacterium tuberculosisPredicted (SEA)483.444
Click to view 3D structurePROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)P96878Mycobacterium tuberculosisPredicted (SEA)453.861
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available