ContaminantDB: Chaulmosulfone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:25:48 UTC

Update Date

2026-04-15 16:55:33 UTC

Accession Number

CHEM018668

Identification

Common Name

Chaulmosulfone

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
13-Cyclopentyl-N-{4-[4-(13-cyclopentyltridecanamido)benzenesulphonyl]phenyl}tridecanamide	Generator

Chemical Formula

C₄₈H₇₆N₂O₄S

Average Molecular Mass

777.210 g/mol

Monoisotopic Mass

776.553 g/mol

CAS Registry Number

473-32-5

IUPAC Name

13-cyclopentyl-N-{4-[4-(13-cyclopentyltridecanamido)benzenesulfonyl]phenyl}tridecanamide

Traditional Name

13-cyclopentyl-N-{4-[4-(13-cyclopentyltridecanamido)benzenesulfonyl]phenyl}tridecanamide

SMILES

O=C(CCCCCCCCCCCCC1CCCC1)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)CCCCCCCCCCCCC2CCCC2)C=C1

InChI Identifier

InChI=1S/C48H76N2O4S/c51-47(31-19-15-11-7-3-1-5-9-13-17-25-41-27-21-22-28-41)49-43-33-37-45(38-34-43)55(53,54)46-39-35-44(36-40-46)50-48(52)32-20-16-12-8-4-2-6-10-14-18-26-42-29-23-24-30-42/h33-42H,1-32H2,(H,49,51)(H,50,52)

InChI Key

OOSYXMPLIGBCDA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Benzenesulfonyl group
N-arylamide
Fatty amide
Fatty acyl
Sulfone
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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	5.6e-06 g/L	ALOGPS
logP	9.7	ALOGPS
logP	14.9	ChemAxon
logS	-8.1	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.34 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	232.89 m³·mol⁻¹	ChemAxon
Polarizability	99.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0030130900-baebbbf577be5bbc6e6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02vs-4191342200-1d7698a7794d0f10371d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-6490123000-958ce146d83479525d56	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0010010900-58b510170867d3f4fbab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0080390800-d52780dabd5e6643dd92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052o-6591110000-49087062c1c7ce7a4439	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

6708773

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

Chaulmosulfone (CHEM018668)

Structure for CHEM018668: Chaulmosulfone