ContaminantDB: 2-({4-[(2-hexyldecyl)oxy]phenyl}sulfonyl)butanoyl chloride

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:39:13 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043164

Identification

Common Name

2-({4-[(2-hexyldecyl)oxy]phenyl}sulfonyl)butanoyl chloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{4-[(2-hexyldecyl)oxy]benzenesulphonyl}butanoyl chloride	Generator
2-[4-(2-Hexyldecoxy)phenyl]sulphonylbutanoyl chloride	Generator

Chemical Formula

C₂₆H₄₃ClO₄S

Average Molecular Mass

487.140 g/mol

Monoisotopic Mass

486.257 g/mol

CAS Registry Number

325855-89-8

IUPAC Name

2-{4-[(2-hexyldecyl)oxy]benzenesulfonyl}butanoyl chloride

Traditional Name

2-{4-[(2-hexyldecyl)oxy]benzenesulfonyl}butanoyl chloride

SMILES

CCCCCCCCC(CCCCCC)COC1=CC=C(C=C1)S(=O)(=O)C(CC)C(Cl)=O

InChI Identifier

InChI=1S/C26H43ClO4S/c1-4-7-9-11-12-14-16-22(15-13-10-8-5-2)21-31-23-17-19-24(20-18-23)32(29,30)25(6-3)26(27)28/h17-20,22,25H,4-16,21H2,1-3H3

InChI Key

KTKOWADNISOOEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Phenoxy compound
Phenol ether
Alkyl aryl ether
Sulfonyl
Sulfone
Acyl chloride
Acyl halide
Ether
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	1.9e-05 g/L	ALOGPS
logP	8	ALOGPS
logP	8.79	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	10.55	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	134.19 m³·mol⁻¹	ChemAxon
Polarizability	57.25 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002r-0042900000-9312c250631ae807558c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02vs-7453900000-053c38426da23ae6569c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9873100000-5f70f7d13808bc215f6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001a-0022900000-1cc7a76048c9d09a5e42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0229300000-d69773ed52587abe4b28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0r00-3931000000-de063d49b87487c51b74	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131877790

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-({4-[(2-hexyldecyl)oxy]phenyl}sulfonyl)butanoyl chloride (CHEM043164)

Structure for CHEM043164: 2-({4-[(2-hexyldecyl)oxy]phenyl}sulfonyl)butanoyl chloride