ChemFOnt: Showing chemical card for 2-benzyl-3-methanesulfinylpropanoic acid (CFc000131719)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:02 UTC

Chemfont ID

CFc000131719

Molecule Identification

Common Name

2-benzyl-3-methanesulfinylpropanoic acid

Definition

2-benzyl-3-methanesulfinylpropanoic 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-benzyl-3-methanesulfinylpropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Benzyl-3-methanesulfinylpropanoate	Generator
2-Benzyl-3-methanesulphinylpropanoate	Generator
2-Benzyl-3-methanesulphinylpropanoic acid	Generator

Chemical Formula

C₁₁H₁₄O₃S

Average Molecular Weight

226.29

Monoisotopic Molecular Weight

226.066365485

IUPAC Name

2-benzyl-3-methanesulfinylpropanoic acid

Traditional Name

2-benzyl-3-methanesulfinylpropanoic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C11H14O3S/c1-15(14)8-10(11(12)13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)

InChI Key

JYKHSUBJCYZCCU-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
Benzenoid
Monocyclic benzene moiety
Sulfoxide
Sulfinyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.89 g/L	ALOGPS
logP	1.01	ALOGPS
logP	0.58	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-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	5	ChemAxon
Refractivity	60.75 m³·mol⁻¹	ChemAxon
Polarizability	23.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0151310

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90935836

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-benzyl-3-methanesulfinylpropanoic acid (CFc000131719)

MOL for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

3D MOL for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

3D SDF for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

3D-SDF for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

PDB for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

3D PDB for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

SMILES for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

INCHI for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

Structure for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)

3D Structure for CFc000131719 (2-benzyl-3-methanesulfinylpropanoic acid)