ChemFOnt: Showing chemical card for [(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid (CFc000143943)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:21:45 UTC

Chemfont ID

CFc000143943

Molecule Identification

Common Name

[(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid

Definition

[(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres. Based on a literature review a significant number of articles have been published on [(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2,5-Dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonate	Generator
[(2,5-Dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulphonate	Generator
[(2,5-Dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₆H₁₂O₆S₃

Average Molecular Weight

276.34

Monoisotopic Molecular Weight

275.979601628

IUPAC Name

[(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid

Traditional Name

(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC1(O)CSC(O)(COS(O)(=O)=O)CS1

InChI Identifier

InChI=1S/C6H12O6S3/c1-5(7)3-14-6(8,4-13-5)2-12-15(9,10)11/h7-8H,2-4H2,1H3,(H,9,10,11)

InChI Key

JHWBMJARBVFHFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dithianes. Dithianes are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dithianes

Sub Class

Not Available

Direct Parent

Dithianes

Alternative Parents

Substituents

Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
1,4-dithiane
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	33.7 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.24 m³·mol⁻¹	ChemAxon
Polarizability	24.23 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

HMDB0163535

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 [(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid (CFc000143943)

MOL for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

PDB for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

SMILES for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

INCHI for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

Structure for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000143943 ([(2,5-dihydroxy-5-methyl-1,4-dithian-2-yl)methoxy]sulfonic acid)