ChemFOnt: Showing chemical card for 2-(phosphonooxy)-3-(sulfooxy)propanoic acid (CFc000138131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:13:13 UTC

Chemfont ID

CFc000138131

Molecule Identification

Common Name

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

Definition

2-(phosphonooxy)-3-(sulfooxy)propanoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. Based on a literature review very few articles have been published on 2-(phosphonooxy)-3-(sulfooxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₃H₇O₁₀PS

Average Molecular Weight

266.11

Monoisotopic Molecular Weight

265.949754597

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)C(COS(O)(=O)=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C3H7O10PS/c4-3(5)2(13-14(6,7)8)1-12-15(9,10)11/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)

InChI Key

PMFLACYVQCCLGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Glyceric_acid
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alkyl phosphate
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	7.58 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	41.25 m³·mol⁻¹	ChemAxon
Polarizability	18.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0157723

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 2-(phosphonooxy)-3-(sulfooxy)propanoic acid (CFc000138131)

MOL for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

3D MOL for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

3D SDF for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

3D-SDF for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

PDB for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

3D PDB for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

SMILES for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

INCHI for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

Structure for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)

3D Structure for CFc000138131 (2-(phosphonooxy)-3-(sulfooxy)propanoic acid)