ChemFOnt: Showing chemical card for [3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid (CFc000114100)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:03 UTC

Chemfont ID

CFc000114100

Molecule Identification

Common Name

[3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid

Definition

[3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(hydroxymethyl)-4-phenylbut-3-en-2-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[3-oxo-2-(Phenylmethylidene)butoxy]sulfonate	Generator
[3-oxo-2-(Phenylmethylidene)butoxy]sulphonate	Generator
[3-oxo-2-(Phenylmethylidene)butoxy]sulphonic acid	Generator

Chemical Formula

C₁₁H₁₂O₅S

Average Molecular Weight

256.27

Monoisotopic Molecular Weight

256.04054466

IUPAC Name

[3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid

Traditional Name

3-oxo-2-(phenylmethylidene)butoxysulfonic acid

CAS Registry Number

None

SMILES

CC(=O)C(COS(O)(=O)=O)=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C11H12O5S/c1-9(12)11(8-16-17(13,14)15)7-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,13,14,15)

InChI Key

PKUNKDMFAVSODY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alpha-branched alpha,beta-unsaturated-ketone
Alkyl sulfate
Sulfuric acid ester
Acryloyl-group
Enone
Organic sulfuric acid or derivatives
Alpha,beta-unsaturated ketone
Ketone
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133691)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	-0.19	ALOGPS
logP	1.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.73 m³·mol⁻¹	ChemAxon
Polarizability	24.63 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

HMDB0133691

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090730

KNApSAcK ID

Not Available

Chemspider ID

74853412

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-oxo-2-(phenylmethylidene)butoxy]sulfonic acid (CFc000114100)

MOL for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

3D MOL for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

3D SDF for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

3D-SDF for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

PDB for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

3D PDB for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

SMILES for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

INCHI for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

Structure for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)

3D Structure for CFc000114100 ([3-oxo-2-(phenylmethylidene)butoxy]sulfonic acid)