1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(trifluoromethyl)sulfonyl]-1-Butanesulfonamide (CED0186695)

Record Information
Version1.0
Creation Date2026-04-03 05:58:38 UTC
Update Date2026-09-01 08:19:27 UTC
Accession NumberCHEM062185
Identification
Common Name1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(trifluoromethyl)sulfonyl]-1-Butanesulfonamide
ClassSmall Molecule
Description
1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(trifluoromethyl)sulfonyl]-1-Butanesulfonamide is an organic compound with the formula C5H1F12N1O4S2 and an average molecular weight of 431.17 g/mol. 1,1,2,2,3,3,4,4,4-Nonafluoro-N-[(trifluoromethyl)sulfonyl]-1-Butanesulfonamide belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. This substance is found in or released from 13 recorded sources across several sectors. In electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. Within the textiles, leather and furnishings sector, it is found in carpets, rugs, and synthetic textiles. It is also present in food packaging from the food, food processing and cookware sector, and in medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is used as lubricants in both industrial manufacturing and chemical processing, as well as in the energy, oil and gas sectors. One further sector has been recorded. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC5H1F12N1O4S2
Average Molecular Mass431.170 g/mol
Monoisotopic Mass430.916 g/mol
CAS Registry Number39847-37-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChI IdentifierInChI=1S/C5HF12NO4S2/c6-1(7,3(10,11)12)2(8,9)4(13,14)23(19,20)18-24(21,22)5(15,16)17/h18H
InChI KeyKRQOMVHYHHRBPT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids and derivatives. Organosulfonic acids and derivatives are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids and derivatives
Alternative Parents
Substituents
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Trihalomethane
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Halomethane
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • 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 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
256.0Log mg/kg[140:450]RatLD50oralpredictedNot 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
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
734Coating CompositionsBuilding & ConstructionNot 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)4068.63
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3927.26
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)2408.34
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)7242.62
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)6541.51
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00921Bos taurusPredicted (SEA)1019.2
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7740.24
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)7462.78
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)7450.09
Receptor-type tyrosine-protein phosphatase zeta structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase zetaP23471HumansPredicted (SEA)229.967
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)7034.07
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)6556.46
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)7568.11
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)7317.44
Oxysterols receptor LXR-beta structureClick to view 3D structureOxysterols receptor LXR-betaP55055HumansPredicted (SEA)7096.27
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)7278.44
Nuclear receptor ROR-alpha structureClick to view 3D structureNuclear receptor ROR-alphaP35398HumansPredicted (SEA)6588.3
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)150.95
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)135.847
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)7585.47
Solute carrier family 22 member 12 structureClick to view 3D structureSolute carrier family 22 member 12Q96S37HumansPredicted (SEA)6231.44
Cytochrome b-c1 complex subunit 7 structureClick to view 3D structureCytochrome b-c1 complex subunit 7P14927HumansPredicted (SEA)1439.9
Oxysterols receptor LXR-alpha structureClick to view 3D structureOxysterols receptor LXR-alphaQ13133HumansPredicted (SEA)7521.17
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7778.15
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)6169.63
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 ID11048287
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References