ChemFOnt: Showing chemical card for 2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid (CFc000143425)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:51 UTC

Chemfont ID

CFc000143425

Molecule Identification

Common Name

2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid

Definition

2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2Z)-3-Hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetate	Generator
2-[(2Z)-3-Hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulphooxy)phenyl]acetate	Generator
2-[(2Z)-3-Hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulphooxy)phenyl]acetic acid	Generator

Chemical Formula

C₁₈H₁₄O₁₂S

Average Molecular Weight

454.36

Monoisotopic Molecular Weight

454.020597065

IUPAC Name

2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid

Traditional Name

[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene][4-(sulfooxy)phenyl]acetic acid

CAS Registry Number

Not Available

SMILES

OC1C(C(=O)O\C1=C(/C(O)=O)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C18H14O12S/c19-10-5-8(6-11(20)14(10)21)12-15(22)16(29-18(12)25)13(17(23)24)7-1-3-9(4-2-7)30-31(26,27)28/h1-6,12,15,19-22H,(H,23,24)(H,26,27,28)/b16-13-

InChI Key

RQEVDRQAWJMUST-SSZFMOIBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Benzenetriol
Pyrogallol derivative
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Tetrahydrofuran
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-1.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.63 m³·mol⁻¹	ChemAxon
Polarizability	40.25 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0163017

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-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid (CFc000143425)

MOL for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

3D MOL for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

3D SDF for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

3D-SDF for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

PDB for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

3D PDB for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

SMILES for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

INCHI for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

Structure for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)

3D Structure for CFc000143425 (2-[(2Z)-3-hydroxy-5-oxo-4-(3,4,5-trihydroxyphenyl)oxolan-2-ylidene]-2-[4-(sulfooxy)phenyl]acetic acid)