ChemFOnt: Showing chemical card for [(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid (CFc000135872)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:04 UTC

Chemfont ID

CFc000135872

Molecule Identification

Common Name

[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid

Definition

[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group. Based on a literature review a significant number of articles have been published on [(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,4,5-Trihydroxy-6-oxooxan-2-yl)methoxy]sulfonate	Generator
[(3,4,5-Trihydroxy-6-oxooxan-2-yl)methoxy]sulphonate	Generator
[(3,4,5-Trihydroxy-6-oxooxan-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₆H₁₀O₉S

Average Molecular Weight

258.2

Monoisotopic Molecular Weight

258.004553076

IUPAC Name

[(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid

Traditional Name

(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COS(O)(=O)=O)OC(=O)C1O

InChI Identifier

InChI=1S/C6H10O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)

InChI Key

XPXSOFVVPLBTRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluconolactones. These are polyhydroxy acids containing a gluconolactone molecule, which is characterized by a tetrahydropyran substituted by three hydroxyl groups, one ketone group, and one hydroxymethyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Gluconolactones

Alternative Parents

Substituents

Gluconolactone
Monosaccharide sulfate
Delta valerolactone
Delta_valerolactone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	91.2 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.6	ChemAxon
logS	-0.45	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.77 m³·mol⁻¹	ChemAxon
Polarizability	21.1 Å³	ChemAxon
Number of Rings	1	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

HMDB0155464

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 [(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid (CFc000135872)

MOL for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

PDB for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

SMILES for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

INCHI for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

Structure for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000135872 ([(3,4,5-trihydroxy-6-oxooxan-2-yl)methoxy]sulfonic acid)