ChemFOnt: Showing chemical card for [(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid (CFc000135693)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:47 UTC

Chemfont ID

CFc000135693

Molecule Identification

Common Name

[(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid

Definition

SCHEMBL1403818 belongs to the class of organic compounds known as monosaccharide sulfates. These are monosaccharides that contain a sulfate group linked to the sugar moiety. Based on a literature review very few articles have been published on SCHEMBL1403818.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₄O₉S

Average Molecular Weight

262.23

Monoisotopic Molecular Weight

262.035853205

IUPAC Name

[(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid

Traditional Name

(2,3,4,5,6-pentahydroxyhexyl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H14O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H,12,13,14)

InChI Key

JNVOBTXGBVNCGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monosaccharide sulfates. These are monosaccharides that contain a sulfate group linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Monosaccharide sulfates

Alternative Parents

Substituents

Monosaccharide sulfate
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary alcohol
1,2-diol
Polyol
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	60.1 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-5.4	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	48.4 m³·mol⁻¹	ChemAxon
Polarizability	22.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0155285

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

19756624

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid (CFc000135693)

MOL for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

3D MOL for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

3D SDF for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

3D-SDF for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

PDB for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

3D PDB for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

SMILES for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

INCHI for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

Structure for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)

3D Structure for CFc000135693 ([(2,3,4,5,6-pentahydroxyhexyl)oxy]sulfonic acid)