ContaminantDB: N-UNDECYLBENZENESULFONIC ACID

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:30:23 UTC

Update Date

2016-11-09 01:13:40 UTC

Accession Number

CHEM007799

Identification

Common Name

N-UNDECYLBENZENESULFONIC ACID

Class

Small Molecule

Description

An arenesulfonic acid that is benzenesulfonic acid substituted by an undecyl group at position 4.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-Undecylbenzene-1-sulfonic acid	ChEBI
4-Undecylbenzenesulphonic acid	ChEBI
Alkyl(C11)benzenesulfonic acid	ChEBI
p-Undecylbenzenesulfonic acid	ChEBI
4-Undecylbenzene-1-sulfonate	Generator
4-Undecylbenzene-1-sulphonate	Generator
4-Undecylbenzene-1-sulphonic acid	Generator
4-Undecylbenzenesulfonate	Generator
4-Undecylbenzenesulfonic acid	Generator
4-Undecylbenzenesulphonate	Generator
Alkyl(C11)benzenesulfonate	Generator
Alkyl(C11)benzenesulphonate	Generator
Alkyl(C11)benzenesulphonic acid	Generator
p-Undecylbenzenesulfonate	Generator
p-Undecylbenzenesulphonate	Generator
p-Undecylbenzenesulphonic acid	Generator
N-Undecylbenzenesulfonate	Generator
N-Undecylbenzenesulphonate	Generator
N-Undecylbenzenesulphonic acid	Generator
4-Undecyl-benzenesulfonic acid	HMDB
Undecyl-benzenesulfonic acid	HMDB
Undecylbenzenesulfonic acid	HMDB
Undecylbenzenesulphonic acid	HMDB

Chemical Formula

C₁₇H₂₈O₃S

Average Molecular Mass

312.467 g/mol

Monoisotopic Mass

312.176 g/mol

CAS Registry Number

50854-94-9

IUPAC Name

4-undecylbenzene-1-sulfonic acid

Traditional Name

4-undecylbenzenesulfonic acid

SMILES

CCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=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 Key

UCDCOJNNUVYFKJ-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic 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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00053 g/L	ALOGPS
logP	3.48	ALOGPS
logP	6.11	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	87.73 m³·mol⁻¹	ChemAxon
Polarizability	37.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ed-9570000000-bfd2e9cf3f044570146b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0139000000-adc71638b1565216e87e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06sl-5593000000-294e15a8a039319c491d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-8930000000-7c3d5f087984576fa95b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-c66a2a670157e923b4bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2029000000-61a01fab15faac7728a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9010000000-1be8e943c0b7ce1cbc80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-76a31d0171cdc851c8e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-76a31d0171cdc851c8e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9421000000-fa6dc3945ca94828ef49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0009000000-c50b31c3a06b5b73c7a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4559000000-61233043ed82d50cdfbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0035-8920000000-003cbd8a4da6c6e67974	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032549

FooDB ID

FDB010438

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35040

ChEBI ID

141538

PubChem Compound ID

38222

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=29243078

2. EAFUS: Everything Added to Food in the United States.

N-UNDECYLBENZENESULFONIC ACID (CHEM007799)

Structure for CHEM007799: N-UNDECYLBENZENESULFONIC ACID