ChemFOnt: Showing chemical card for 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid (CFc000228309)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:54:05 UTC

Chemfont ID

CFc000228309

Molecule Identification

Common Name

2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid

Definition

2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate	Generator
2-[2-(4-Methylphenyl)ethylsulphanyl]-3-[4-[2-(4-methylsulphonyloxyphenoxy)ethyl]phenyl]propanoate	Generator
2-[2-(4-Methylphenyl)ethylsulphanyl]-3-[4-[2-(4-methylsulphonyloxyphenoxy)ethyl]phenyl]propanoic acid	Generator
2-(2-(4-Methylphenyl)ethylsulfanyl)-3-(4-(2-(4-methylsulfonyloxyphenoxy)ethyl)phenyl)propanoic acid	HMDB

Chemical Formula

C₂₇H₃₀O₆S₂

Average Molecular Weight

514.65

Monoisotopic Molecular Weight

514.148381034

IUPAC Name

3-(4-{2-[4-(methanesulfonyloxy)phenoxy]ethyl}phenyl)-2-{[2-(4-methylphenyl)ethyl]sulfanyl}propanoic acid

Traditional Name

3-(4-{2-[4-(methanesulfonyloxy)phenoxy]ethyl}phenyl)-2-{[2-(4-methylphenyl)ethyl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(CCSC(CC2=CC=C(CCOC3=CC=C(OS(C)(=O)=O)C=C3)C=C2)C(O)=O)C=C1

InChI Identifier

InChI=1S/C27H30O6S2/c1-20-3-5-22(6-4-20)16-18-34-26(27(28)29)19-23-9-7-21(8-10-23)15-17-32-24-11-13-25(14-12-24)33-35(2,30)31/h3-14,26H,15-19H2,1-2H3,(H,28,29)

InChI Key

CIHMPKKTGUOBBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Sulfonic acid ester
Organosulfonic acid ester
Methanesulfonate
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Dialkylthioether
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	4.69	ALOGPS
logP	6	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.26 m³·mol⁻¹	ChemAxon
Polarizability	56.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0248774

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34980770

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58679582

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid (CFc000228309)

MOL for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D MOL for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D SDF for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D-SDF for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

PDB for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D PDB for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

SMILES for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

INCHI for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

Structure for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)

3D Structure for CFc000228309 (2-[2-(4-Methylphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoic acid)