1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro- (CHEM012110)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:49:52 UTC
Update Date2016-11-09 01:14:30 UTC
Accession NumberCHEM012110
Identification
Common Name1-Butanesulfonic acid, 1,1,2,2,3,3,4,4,4-nonafluoro-
ClassSmall Molecule
DescriptionA perfluoroalkanesulfonic acid that is butane-1-sulfonic acid in which all of the hydrogens of the butyl group have been replaced by fluorines.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulfonic acidChEBI
1-Perfluorobutanesulfonic acidChEBI
FC-98ChEBI
Nonafluoro-1-butanesulfonic acidChEBI
Nonafluorobutanesulfonic acidChEBI
Perfluorobutane-1-sulfonic acidChEBI
PFBSChEBI
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulfonateGenerator
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulphonateGenerator
1,1,2,2,3,3,4,4,4-Nonafluoro-1-butanesulphonic acidGenerator
1-PerfluorobutanesulfonateGenerator
1-PerfluorobutanesulphonateGenerator
1-Perfluorobutanesulphonic acidGenerator
Nonafluoro-1-butanesulfonateGenerator
Nonafluoro-1-butanesulphonateGenerator
Nonafluoro-1-butanesulphonic acidGenerator
NonafluorobutanesulfonateGenerator
NonafluorobutanesulphonateGenerator
Nonafluorobutanesulphonic acidGenerator
Perfluorobutane-1-sulfonateGenerator
Perfluorobutane-1-sulphonateGenerator
Perfluorobutane-1-sulphonic acidGenerator
PerfluorobutanesulfonateGenerator
PerfluorobutanesulphonateGenerator
Perfluorobutanesulphonic acidGenerator
Potassium perfluorobutanesulfonateHMDB
Nonafluorobutane-1-sulfonateHMDB
Nonafluorobutane-1-sulphonateHMDB
Nonafluorobutane-1-sulphonic acidHMDB
Perfluorobutanesulfonic acidMeSH
Chemical FormulaC4HF9O3S
Average Molecular Mass300.090 g/mol
Monoisotopic Mass299.950 g/mol
CAS Registry Number375-73-5
IUPAC Namenonafluorobutane-1-sulfonic acid
Traditional Nameperfluorobutanesulfonic acid
SMILESOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
InChI KeyJGTNAGYHADQMCM-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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.86ALOGPS
logP2.63ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity32.31 m³·mol⁻¹ChemAxon
Polarizability14.08 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0159-6890000000-032f0f082bf334b2be8fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-0090000000-224288856ac50f0bd172Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0002-0090000000-07762357602e401a58f3Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-004i-9000000000-5443b60ee313d9521edeSpectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0002-6090000000-7823909146e761a423d5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004i-9000000000-4caf58d81cb775e6a5d6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-004i-9000000000-bb450013e38ec8058ad4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-7278ebd7a012899256f1Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0002-0090000000-12050615d35d2f228980Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-4d5c87e535f9b4045708Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-5a95b3965bc21213f964Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0295000000-d61d1170cd137d3c51a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fsi-0093000000-2efbb1d67cead20b431fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-1900000000-fa986c99753d6416bff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1190000000-7eb172ba782ece5114a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-7090000000-8a80f032545bbec16ae6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1910000000-fbb7104e5ba6f5e30995Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-6c89eb75b670a217f1c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-6c89eb75b670a217f1c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-8960000000-1b7d942b8d322fd9f4e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-809583b4e7af6c47a6ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-809583b4e7af6c47a6ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-809583b4e7af6c47a6ccSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0246220
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkPerfluorobutanesulfonic_acid
Chemspider ID61132
ChEBI ID132446
PubChem Compound ID67815
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16433328
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17917760
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19059455
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19429410
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20451658
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23441933
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=24238775
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25268321
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26360456
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26610298
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=26780052
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=26889942
13. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.