ChemFOnt: Showing chemical card for [(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid (CFc000141058)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:17:21 UTC

Chemfont ID

CFc000141058

Molecule Identification

Common Name

[(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid

Definition

[(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. Based on a literature review a significant number of articles have been published on [(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,4,5-Trihydroxy-2-oxopentyl)oxy]sulfonate	Generator
[(3,4,5-Trihydroxy-2-oxopentyl)oxy]sulphonate	Generator
[(3,4,5-Trihydroxy-2-oxopentyl)oxy]sulphonic acid	Generator

Chemical Formula

C₅H₁₀O₈S

Average Molecular Weight

230.19

Monoisotopic Molecular Weight

230.009638456

IUPAC Name

[(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid

Traditional Name

(3,4,5-trihydroxy-2-oxopentyl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C5H10O8S/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H,10,11,12)

InChI Key

QIBDWAFOXBFTCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentoses

Alternative Parents

Substituents

Pentose monosaccharide
Monosaccharide sulfate
Acyloin
Beta-hydroxy ketone
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Polyol
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
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	35.8 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-4.5	ChemAxon
logS	-0.81	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	41.59 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

HMDB0160650

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

76112200

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid (CFc000141058)

MOL for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

3D MOL for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

3D SDF for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

3D-SDF for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

PDB for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

3D PDB for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

SMILES for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

INCHI for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

Structure for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)

3D Structure for CFc000141058 ([(3,4,5-trihydroxy-2-oxopentyl)oxy]sulfonic acid)