N-UNDECYLBENZENESULFONIC ACID (CHEM007799)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:30:23 UTC
Update Date2026-04-05 16:25:20 UTC
Accession NumberCHEM007799
Identification
Common NameN-UNDECYLBENZENESULFONIC ACID
ClassSmall Molecule
DescriptionAn arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-Undecylbenzene-1-sulfonic acidChEBI
4-Undecylbenzenesulphonic acidChEBI
Alkyl(C11)benzenesulfonic acidChEBI
p-Undecylbenzenesulfonic acidChEBI
4-Undecylbenzene-1-sulfonateGenerator
4-Undecylbenzene-1-sulphonateGenerator
4-Undecylbenzene-1-sulphonic acidGenerator
4-UndecylbenzenesulfonateGenerator
4-Undecylbenzenesulfonic acidGenerator
4-UndecylbenzenesulphonateGenerator
Alkyl(C11)benzenesulfonateGenerator
Alkyl(C11)benzenesulphonateGenerator
Alkyl(C11)benzenesulphonic acidGenerator
p-UndecylbenzenesulfonateGenerator
p-UndecylbenzenesulphonateGenerator
p-Undecylbenzenesulphonic acidGenerator
N-UndecylbenzenesulfonateGenerator
N-UndecylbenzenesulphonateGenerator
N-Undecylbenzenesulphonic acidGenerator
4-Undecyl-benzenesulfonic acidHMDB
Undecyl-benzenesulfonic acidHMDB
Undecylbenzenesulfonic acidHMDB
Undecylbenzenesulphonic acidHMDB
Chemical FormulaC17H28O3S
Average Molecular Mass312.467 g/mol
Monoisotopic Mass312.176 g/mol
CAS Registry Number50854-94-9
IUPAC Name4-undecylbenzene-1-sulfonic acid
Traditional Name4-undecylbenzenesulfonic acid
SMILESCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
InChI IdentifierInChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)
InChI KeyUCDCOJNNUVYFKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Benzenesulfonyl group
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.00053 g/LALOGPS
logP3.48ALOGPS
logP6.11ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity87.73 m³·mol⁻¹ChemAxon
Polarizability37.46 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ed-9570000000-bfd2e9cf3f044570146bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0139000000-adc71638b1565216e87eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06sl-5593000000-294e15a8a039319c491dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8930000000-7c3d5f087984576fa95bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-c66a2a670157e923b4bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2029000000-61a01fab15faac7728a7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9010000000-1be8e943c0b7ce1cbc80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-76a31d0171cdc851c8e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-76a31d0171cdc851c8e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9421000000-fa6dc3945ca94828ef49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-c50b31c3a06b5b73c7a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4559000000-61233043ed82d50cdfbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0035-8920000000-003cbd8a4da6c6e67974Spectrum
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 IDHMDB0032549
FooDB IDFDB010438
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35040
ChEBI ID141538
PubChem Compound ID38222
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=29243078
2. EAFUS: Everything Added to Food in the United States.