ChemFOnt: Showing chemical card for (2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid (CFc000142131)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:49 UTC

Chemfont ID

CFc000142131

Molecule Identification

Common Name

(2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid

Definition

(2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on (2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,9E)-10-[4-Hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidate	Generator
(2E,4E,9E)-10-[4-Hydroxy-3-(sulphooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidate	Generator
(2E,4E,9E)-10-[4-Hydroxy-3-(sulphooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid	Generator

Chemical Formula

C₂₀H₂₇NO₆S

Average Molecular Weight

409.5

Monoisotopic Molecular Weight

409.155908767

IUPAC Name

(2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid

Traditional Name

(2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H27NO6S/c1-16(2)15-21-20(23)11-9-7-5-3-4-6-8-10-17-12-13-18(22)19(14-17)27-28(24,25)26/h5,7-14,16,22H,3-4,6,15H2,1-2H3,(H,21,23)(H,24,25,26)/b7-5+,10-8+,11-9+

InChI Key

VEYIDVCMGBKSHU-HJHGIKLDSA-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
Phenoxy compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen 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	0.0061 g/L	ALOGPS
logP	2.3	ALOGPS
logP	4.18	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	7.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.44 m³·mol⁻¹	ChemAxon
Polarizability	44.02 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

HMDB0161723

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 (2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid (CFc000142131)

MOL for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

3D MOL for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

3D SDF for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

3D-SDF for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

PDB for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

3D PDB for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

SMILES for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

INCHI for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

Structure for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)

3D Structure for CFc000142131 ((2E,4E,9E)-10-[4-hydroxy-3-(sulfooxy)phenyl]-N-(2-methylpropyl)deca-2,4,9-trienimidic acid)