ChemFOnt: Showing chemical card for 3,4 Dihydrocinnamic acid sulfate (CFc000320583)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:59 UTC

Chemfont ID

CFc000320583

Molecule Identification

Common Name

3,4 Dihydrocinnamic acid sulfate

Definition

SCHEMBL7530464 belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on SCHEMBL7530464.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₈O₁₀S₂

Average Molecular Weight

340.27

Monoisotopic Molecular Weight

339.955888806

IUPAC Name

(2E)-3-[3,4-bis(sulfooxy)phenyl]prop-2-enoic acid

Traditional Name

(2E)-3-[3,4-bis(sulfooxy)phenyl]prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C(OS(O)(=O)=O)=C1

InChI Identifier

InChI=1S/C9H8O10S2/c10-9(11)4-2-6-1-3-7(18-20(12,13)14)8(5-6)19-21(15,16)17/h1-5H,(H,10,11)(H,12,13,14)(H,15,16,17)/b4-2+

InChI Key

CUJWQICOLIMNQR-DUXPYHPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid
Coumaric acid or derivatives
Phenylsulfate
Arylsulfate
Styrene
Phenoxy compound
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	0.16 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	0.58	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.01 m³·mol⁻¹	ChemAxon
Polarizability	27.53 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

HMDB0341068

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

70119738

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4 Dihydrocinnamic acid sulfate (CFc000320583)

MOL for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

3D MOL for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

3D SDF for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

3D-SDF for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

PDB for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

3D PDB for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

SMILES for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

INCHI for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

Structure for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)

3D Structure for CFc000320583 (3,4 Dihydrocinnamic acid sulfate)