ChemFOnt: Showing chemical card for {[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid (CFc000130885)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:38 UTC

Chemfont ID

CFc000130885

Molecule Identification

Common Name

{[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid

Definition

{[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. Based on a literature review very few articles have been published on {[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonate	Generator
{[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulphonate	Generator
{[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulphonic acid	Generator

Chemical Formula

C₁₃H₁₆O₇S

Average Molecular Weight

316.32

Monoisotopic Molecular Weight

316.061674029

IUPAC Name

{[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid

Traditional Name

[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C=C(COS(O)(=O)=O)C(C=O)=C1O

InChI Identifier

InChI=1S/C13H16O7S/c1-8(2)3-4-10-12(15)5-9(7-20-21(17,18)19)11(6-14)13(10)16/h3,5-6,15-16H,4,7H2,1-2H3,(H,17,18,19)

InChI Key

RURKKQYORYTZLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Vinylogous acid
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	0.52 g/L	ALOGPS
logP	0.23	ALOGPS
logP	2.74	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-5.8	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	6	ChemAxon
Refractivity	77.65 m³·mol⁻¹	ChemAxon
Polarizability	30.78 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

HMDB0150476

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-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid (CFc000130885)

MOL for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D MOL for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D SDF for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D-SDF for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

PDB for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D PDB for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

SMILES for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

INCHI for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

Structure for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)

3D Structure for CFc000130885 ({[2-formyl-3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]methoxy}sulfonic acid)