ChemFOnt: Showing chemical card for {3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000127078)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:54:45 UTC

Chemfont ID

CFc000127078

Molecule Identification

Common Name

{3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

Definition

{3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid 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 a significant number of articles have been published on {3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonate	Generator
{3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonate	Generator
{3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₁₁H₁₂O₆S

Average Molecular Weight

272.27

Monoisotopic Molecular Weight

272.03545928

IUPAC Name

{3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

Traditional Name

{3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C11H12O6S/c1-2-16-11(12)7-6-9-4-3-5-10(8-9)17-18(13,14)15/h3-8H,2H2,1H3,(H,13,14,15)/b7-6+

InChI Key

JMFPRDSERPAQMT-VOTSOKGWSA-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

Coumaric acid or derivatives
Cinnamic acid ester
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146669)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	0.21	ALOGPS
logP	2.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.55 m³·mol⁻¹	ChemAxon
Polarizability	25.85 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

HMDB0146669

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 {3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000127078)

MOL for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000127078 ({3-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)