ChemFOnt: Showing chemical card for N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid (CFc000142560)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:26 UTC

Chemfont ID

CFc000142560

Molecule Identification

Common Name

N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid

Definition

N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[(2E)-5-oxo-4-(Sulfooxy)pent-2-enoyl]-3-phenylpropanimidate	Generator
N-[(2E)-5-oxo-4-(Sulphooxy)pent-2-enoyl]-3-phenylpropanimidate	Generator
N-[(2E)-5-oxo-4-(Sulphooxy)pent-2-enoyl]-3-phenylpropanimidic acid	Generator

Chemical Formula

C₁₄H₁₅NO₇S

Average Molecular Weight

341.33

Monoisotopic Molecular Weight

341.056923001

IUPAC Name

N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid

Traditional Name

N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(OS(O)(=O)=O)C=O)=C(\[H])C(=O)N=C(O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H15NO7S/c16-10-12(22-23(19,20)21)7-9-14(18)15-13(17)8-6-11-4-2-1-3-5-11/h1-5,7,9-10,12H,6,8H2,(H,15,17,18)(H,19,20,21)/b9-7+

InChI Key

CWIVQQHHPBSMSH-VQHVLOKHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
N-acylimine
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Aldehyde
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen 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	0.068 g/L	ALOGPS
logP	0.46	ALOGPS
logP	-0.82	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.33 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.67 m³·mol⁻¹	ChemAxon
Polarizability	32.78 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162152

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 N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid (CFc000142560)

MOL for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

3D MOL for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

3D SDF for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

3D-SDF for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

PDB for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

3D PDB for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

SMILES for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

INCHI for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

Structure for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)

3D Structure for CFc000142560 (N-[(2E)-5-oxo-4-(sulfooxy)pent-2-enoyl]-3-phenylpropanimidic acid)