ChemFOnt: Showing chemical card for [2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid (CFc000146950)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:26:52 UTC

Chemfont ID

CFc000146950

Molecule Identification

Common Name

[2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid

Definition

[2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on [2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-Methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonate	Generator
[2-Methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulphonate	Generator
[2-Methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulphonic acid	Generator

Chemical Formula

C₁₁H₁₄O₈S

Average Molecular Weight

306.29

Monoisotopic Molecular Weight

306.040938585

IUPAC Name

[2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid

Traditional Name

2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(COS(O)(=O)=O)CC(=O)C1=C(O)C=C(O)C=C1O

InChI Identifier

InChI=1S/C11H14O8S/c1-6(5-19-20(16,17)18)2-8(13)11-9(14)3-7(12)4-10(11)15/h3-4,6,12,14-15H,2,5H2,1H3,(H,16,17,18)

InChI Key

HPMDXVCOOTVPRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phloroglucinol derivative
Benzoyl
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Vinylogous acid
Polyol
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.57 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	2.05	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.6	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	68.02 m³·mol⁻¹	ChemAxon
Polarizability	27.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0166542

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-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid (CFc000146950)

MOL for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

3D MOL for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

3D SDF for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

3D-SDF for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

PDB for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

3D PDB for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

SMILES for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

INCHI for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

Structure for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)

3D Structure for CFc000146950 ([2-methyl-4-oxo-4-(2,4,6-trihydroxyphenyl)butoxy]sulfonic acid)