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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:09:57 UTC
Update Date2019-07-23 07:13:10 UTC
HMDB IDHMDB0059915
Secondary Accession Numbers
  • HMDB59915
Metabolite Identification
Common Name4-Dodecylbenzenesulfonic Acid
Description4-Dodecylbenzenesulfonic Acid, also known as 4-dodecylbenzenesulphonate, 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. 4-Dodecylbenzenesulfonic Acid is an extremely strong acidic compound (based on its pKa). 4-Dodecylbenzenesulfonic Acid is a sodium dodecylbenzenesulfonate, a series of organic compounds with the formula C12H25C6H4SO3Na. It is a major component of laundry detergent. It is a colourless salt with useful properties as a surfactant. It is usually produced as a mixture of related sulfonates.
Structure
Data?1563865990
Synonyms
ValueSource
4-DodecylbenzenesulfonateGenerator
4-DodecylbenzenesulphonateGenerator
4-Dodecylbenzenesulphonic acidGenerator
4-Dodecylbenzene-1-sulfonateGenerator
4-Dodecylbenzene-1-sulphonateGenerator
4-Dodecylbenzene-1-sulphonic acidGenerator
Chemical FormulaC18H30O3S
Average Molecular Weight326.494
Monoisotopic Molecular Weight326.191565516
IUPAC Name4-dodecylbenzene-1-sulfonic acid
Traditional Namedodecylbenzenesulfonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O
InChI Identifier
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
InChI KeyKWXICGTUELOLSQ-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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00027 g/LALOGPS
logP3.85ALOGPS
logP6.56ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity92.33 m³·mol⁻¹ChemAxon
Polarizability39.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+184.39631661259
DarkChem[M-H]-183.44731661259
DeepCCS[M+H]+182.78830932474
DeepCCS[M-H]-180.19730932474
DeepCCS[M-2H]-213.90730932474
DeepCCS[M+Na]+190.53530932474
AllCCS[M+H]+184.332859911
AllCCS[M+H-H2O]+181.432859911
AllCCS[M+NH4]+187.032859911
AllCCS[M+Na]+187.832859911
AllCCS[M-H]-184.832859911
AllCCS[M+Na-2H]-186.032859911
AllCCS[M+HCOO]-187.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Dodecylbenzenesulfonic AcidCCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O3672.8Standard polar33892256
4-Dodecylbenzenesulfonic AcidCCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O2558.5Standard non polar33892256
4-Dodecylbenzenesulfonic AcidCCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O2674.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Dodecylbenzenesulfonic Acid,1TMS,isomer #1CCCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C12691.3Semi standard non polar33892256
4-Dodecylbenzenesulfonic Acid,1TMS,isomer #1CCCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C12544.7Standard non polar33892256
4-Dodecylbenzenesulfonic Acid,1TMS,isomer #1CCCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C)C=C13104.7Standard polar33892256
4-Dodecylbenzenesulfonic Acid,1TBDMS,isomer #1CCCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12958.3Semi standard non polar33892256
4-Dodecylbenzenesulfonic Acid,1TBDMS,isomer #1CCCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C12778.3Standard non polar33892256
4-Dodecylbenzenesulfonic Acid,1TBDMS,isomer #1CCCCCCCCCCCCC1=CC=C(S(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C13101.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Dodecylbenzenesulfonic Acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fv-9560000000-68d7e05f84eb86a1d2652017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Dodecylbenzenesulfonic Acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid LC-ESI-QFT , negative-QTOFsplash10-004i-0209000000-4a579ba26b483f6ad1412017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 35V, Negative-QTOFsplash10-004i-0209000000-79aa9aac443a14439ca62021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 10V, Positive-QTOFsplash10-004i-0119000000-d59e89216e64458776492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 20V, Positive-QTOFsplash10-054n-4693000000-fe27dfbebd2126eccdbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 40V, Positive-QTOFsplash10-0k96-8980000000-6797c0d8509911a3aff12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 10V, Negative-QTOFsplash10-004i-0009000000-a183454ec88d6395773c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 20V, Negative-QTOFsplash10-004i-2029000000-bb4cd17a14566a37755c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 40V, Negative-QTOFsplash10-001i-9010000000-b7df4746a0c8235028312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 10V, Positive-QTOFsplash10-004i-0009000000-2898276063187d5621a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 20V, Positive-QTOFsplash10-004i-2459000000-bc9b5c37542282a280102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 40V, Positive-QTOFsplash10-0fai-4920000000-3a7e3eedbcd8363c267b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 10V, Negative-QTOFsplash10-004i-0009000000-f1724605cc5142423d082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 20V, Negative-QTOFsplash10-004i-0009000000-f1724605cc5142423d082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Dodecylbenzenesulfonic Acid 40V, Negative-QTOFsplash10-001i-9411000000-99aba32b8c56a90f599d2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8485
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available