ChemFOnt: Showing chemical card for 3-(methylsulfanyl)-2-(sulfooxy)propanoic acid (CFc000154231)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:38:58 UTC

Chemfont ID

CFc000154231

Molecule Identification

Common Name

3-(methylsulfanyl)-2-(sulfooxy)propanoic acid

Definition

3-(methylsulfanyl)-2-(sulfooxy)propanoic acid belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on 3-(methylsulfanyl)-2-(sulfooxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Methylsulfanyl)-2-(sulfooxy)propanoate	Generator
3-(Methylsulphanyl)-2-(sulphooxy)propanoate	Generator
3-(Methylsulphanyl)-2-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₄H₈O₆S₂

Average Molecular Weight

216.22

Monoisotopic Molecular Weight

215.976230326

IUPAC Name

3-(methylsulfanyl)-2-(sulfooxy)propanoic acid

Traditional Name

3-(methylsulfanyl)-2-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

CSCC(OS(O)(=O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H8O6S2/c1-11-2-3(4(5)6)10-12(7,8)9/h3H,2H2,1H3,(H,5,6)(H,7,8,9)

InChI Key

PEAQGNLMFNVWGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Sulfated fatty acids

Alternative Parents

Substituents

Sulfated fatty acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Organic sulfuric acid or derivatives
Dialkylthioether
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.6 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	0.019	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	41.21 m³·mol⁻¹	ChemAxon
Polarizability	18.25 Å³	ChemAxon
Number of Rings	0	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

HMDB0173823

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(methylsulfanyl)-2-(sulfooxy)propanoic acid (CFc000154231)

MOL for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

3D MOL for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

3D SDF for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

3D-SDF for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

PDB for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

3D PDB for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

SMILES for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

INCHI for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

Structure for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)

3D Structure for CFc000154231 (3-(methylsulfanyl)-2-(sulfooxy)propanoic acid)