1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonic acid (CED0190563)

Record Information
Version1.0
Creation Date2016-05-19 03:38:42 UTC
Update Date2026-08-23 03:07:40 UTC
Accession NumberCHEM011435
Identification
Common Name1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonic acid
ClassSmall Molecule
Description
1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonic acid is an organic compound with the chemical formula C5HF11O3S and an average molecular weight of 350.10 g/mol. 1,1,2,2,3,3,4,4,5,5,5-Undecafluoro-1-pentanesulfonic acid belongs to the alkyl fluorides, a subclass of alkyl halides within the organic compounds. The substance is found in or released from 14 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with capacitors, cell phones, batteries, wires and cables, printed circuit boards, and one additional source. In the realm of food, food processing and cookware, it is found in food contact materials and food packaging. It is also present in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Other sources include lubricants used in industrial manufacturing, chemical processing, and the energy, oil and gas sectors, as well as medical devices within healthcare, pharmaceuticals and veterinary products. One additional sector is also recorded. Human exposure to this compound occurs through recorded routes of inhalation, oral ingestion, and touch.
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
Undecafluoropentane-1-sulfonateGenerator
Undecafluoropentane-1-sulphonateGenerator
Undecafluoropentane-1-sulphonic acidGenerator
Chemical FormulaC5HF11O3S
Average Molecular Mass350.100 g/mol
Monoisotopic Mass349.947 g/mol
CAS Registry Number2706-91-4
IUPAC Nameundecafluoropentane-1-sulfonic acid
Traditional Nameundecafluoropentane-1-sulfonic acid
SMILESOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)
InChI KeyACEKLXZRZOWKRY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as perfluoroalkyl sulfonic acid and derivatives. These are organic compounds containing an alkyl chain attached to the sulfur of a sulfonic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkyl sulfonic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl sulfonic acid or derivatives
  • Alkanesulfonic acid
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organofluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.32ALOGPS
logP3.33ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.97 m³·mol⁻¹ChemAxon
Polarizability16.22 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0619000000-d5196cda229b077b3693Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fsi-0039000000-368589e3a90556ae09d3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxr-0900000000-88309ca1783998c25ddeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-1907000000-5eb39c1860e71804e288Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-7009000000-af4e11b58ccf3031e4a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0940000000-3770f849553773093219Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot 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
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
494Food contact materialsFood, food processing & cookwareNot 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)2480.04
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)2218.78
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)3602.71
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)5807.86
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)34.4094
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)2142.02
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)2058.96
Oxysterols receptor LXR-beta structureClick to view 3D structureOxysterols receptor LXR-betaP55055HumansPredicted (SEA)4761.73
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)5087.52
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)5674.97
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)969.456
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)5771.12
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)5792.37
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)5832.0
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)7023.01
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)7381.43
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)7166.72
Click to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)1138.16
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)5072.97
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)1393.27
Click to view 3D structureCarbonic anhydraseC0IX24Stylophora pistillataPredicted (SEA)1392.41
Histone deacetylase-like amidohydrolase structureClick to view 3D structureHistone deacetylase-like amidohydrolaseQ70I53Alcaligenes sp. (strain DSM 11172)Predicted (SEA)1484.74
Click to view 3D structureCarbonic anhydraseP40881Methanosarcina thermophilaPredicted (SEA)572.27
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)6990.16
Click to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)65.0041
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID75922
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References