ChemFOnt: Showing chemical card for 2-hydroxy-3-(sulfooxy)propanoic acid (CFc000135780)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:55 UTC

Chemfont ID

CFc000135780

Molecule Identification

Common Name

2-hydroxy-3-(sulfooxy)propanoic acid

Definition

SCHEMBL6037154 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 SCHEMBL6037154.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃H₆O₇S

Average Molecular Weight

186.13

Monoisotopic Molecular Weight

185.983423707

IUPAC Name

2-hydroxy-3-(sulfooxy)propanoic acid

Traditional Name

2-hydroxy-3-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C3H6O7S/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)

InChI Key

WBBSXOGBMVRPSH-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
Alpha-hydroxy acid
Hydroxy acid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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	34.5 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.5	ChemAxon
logS	-0.73	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	30.38 m³·mol⁻¹	ChemAxon
Polarizability	14.31 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

HMDB0155372

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

85777841

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-3-(sulfooxy)propanoic acid (CFc000135780)

MOL for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

3D MOL for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

3D SDF for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

3D-SDF for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

PDB for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

3D PDB for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

SMILES for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

INCHI for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

Structure for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)

3D Structure for CFc000135780 (2-hydroxy-3-(sulfooxy)propanoic acid)