ChemFOnt: Showing chemical card for cis-p-Coumaric acid sulfate (CFc000220963)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:40:28 UTC

Chemfont ID

CFc000220963

Molecule Identification

Common Name

cis-p-Coumaric acid sulfate

Definition

cis-p-Coumaric acid sulfate, also known as cis-p-coumarate sulphate, belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. Based on a literature review very few articles have been published on cis-p-Coumaric acid sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-p-Coumarate sulfate	Generator
cis-p-Coumarate sulphate	Generator
cis-p-Coumaric acid sulfuric acid	Generator
cis-p-Coumaric acid sulphuric acid	Generator
(2Z)-3-[4-(Sulfooxy)phenyl]prop-2-enoate	HMDB
(2Z)-3-[4-(Sulphooxy)phenyl]prop-2-enoate	HMDB
(2Z)-3-[4-(Sulphooxy)phenyl]prop-2-enoic acid	HMDB

Chemical Formula

C₉H₈O₆S

Average Molecular Weight

244.22

Monoisotopic Molecular Weight

244.004159152

IUPAC Name

(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3-

InChI Key

OYDCCWNLILCHDJ-UTCJRWHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acids

Direct Parent

Cinnamic acids

Alternative Parents

Substituents

Cinnamic acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Exogenous

Exogenous (HMDB: HMDB0240710)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.43 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	1.36	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.03 m³·mol⁻¹	ChemAxon
Polarizability	21.35 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

HMDB0240710

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95733023

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 cis-p-Coumaric acid sulfate (CFc000220963)

MOL for CFc000220963 (cis-p-Coumaric acid sulfate)

3D MOL for CFc000220963 (cis-p-Coumaric acid sulfate)

3D SDF for CFc000220963 (cis-p-Coumaric acid sulfate)

3D-SDF for CFc000220963 (cis-p-Coumaric acid sulfate)

PDB for CFc000220963 (cis-p-Coumaric acid sulfate)

3D PDB for CFc000220963 (cis-p-Coumaric acid sulfate)

SMILES for CFc000220963 (cis-p-Coumaric acid sulfate)

INCHI for CFc000220963 (cis-p-Coumaric acid sulfate)

Structure for CFc000220963 (cis-p-Coumaric acid sulfate)

3D Structure for CFc000220963 (cis-p-Coumaric acid sulfate)