ChemFOnt: Showing chemical card for [(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid (CFc000147081)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:27:05 UTC

Chemfont ID

CFc000147081

Molecule Identification

Common Name

[(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid

Definition

[(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]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 [(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,5-Dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonate	Generator
[(3,5-Dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulphonate	Generator
[(3,5-Dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₆H₁₂O₈S

Average Molecular Weight

244.21

Monoisotopic Molecular Weight

244.02528852

IUPAC Name

[(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid

Traditional Name

(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1C(O)OC(COS(O)(=O)=O)C1O

InChI Identifier

InChI=1S/C6H12O8S/c1-12-5-4(7)3(14-6(5)8)2-13-15(9,10)11/h3-8H,2H2,1H3,(H,9,10,11)

InChI Key

OQTGSXSUHCSKFP-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
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Hemiacetal
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organic oxide
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	62.8 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.4	ChemAxon
logS	-0.59	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	44.7 m³·mol⁻¹	ChemAxon
Polarizability	20.99 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

HMDB0166673

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 [(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid (CFc000147081)

MOL for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

PDB for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

SMILES for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

INCHI for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

Structure for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000147081 ([(3,5-dihydroxy-4-methoxyoxolan-2-yl)methoxy]sulfonic acid)