ChemFOnt: Showing chemical card for {[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid (CFc000126507)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:52 UTC

Chemfont ID

CFc000126507

Molecule Identification

Common Name

{[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid

Definition

{[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Based on a literature review very few articles have been published on {[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonate	Generator
{[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulphonate	Generator
{[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₉H₂₂O₇S

Average Molecular Weight

394.44

Monoisotopic Molecular Weight

394.108624222

IUPAC Name

{[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid

Traditional Name

[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=CC=C(CCC(CC(=O)CCC2=CC=C(O)C=C2)OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C19H22O7S/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(26-27(23,24)25)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,19-21H,5-6,11-13H2,(H,23,24,25)

InChI Key

SZJMFKNFBMONOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Ketone
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146098)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	0.74	ALOGPS
logP	3.77	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	99.51 m³·mol⁻¹	ChemAxon
Polarizability	40.07 Å³	ChemAxon
Number of Rings	2	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

HMDB0146098

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 {[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid (CFc000126507)

MOL for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

3D MOL for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

3D SDF for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

3D-SDF for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

PDB for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

3D PDB for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

SMILES for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

INCHI for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

Structure for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)

3D Structure for CFc000126507 ({[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy}sulfonic acid)