ChemFOnt: Showing chemical card for Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester (CFc000225676)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:16 UTC

Chemfont ID

CFc000225676

Molecule Identification

Common Name

Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester

Definition

Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. Based on a literature review very few articles have been published on Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphorothioate, O-(4-cyanophenyl) O-methyl ester	Generator

Chemical Formula

C₈H₈NO₃PS

Average Molecular Weight

229.19

Monoisotopic Molecular Weight

228.996251294

IUPAC Name

(4-cyanophenoxy)(methoxy)sulfanylidenephosphinous acid

Traditional Name

4-cyanophenoxy(methoxy)sulfanylidenephosphinous acid

CAS Registry Number

Not Available

SMILES

COP(O)(=S)OC1=CC=C(C=C1)C#N

InChI Identifier

InChI=1S/C8H8NO3PS/c1-11-13(10,14)12-8-4-2-7(6-9)3-5-8/h2-5H,1H3,(H,10,14)

InChI Key

WFKPERZJBKSSNT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Phenyl thiophosphates

Alternative Parents

Substituents

Phenyl thiophosphate
Phenoxy compound
Benzonitrile
Thiophosphate diester
Benzenoid
Monocyclic benzene moiety
Nitrile
Carbonitrile
Organic nitrogen compound
Organic oxygen compound
Cyanide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.14	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.11 m³·mol⁻¹	ChemAxon
Polarizability	20.47 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

HMDB0246140

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5257223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

35770

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester (CFc000225676)

MOL for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

3D MOL for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

3D SDF for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

3D-SDF for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

PDB for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

3D PDB for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

SMILES for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

INCHI for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

Structure for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)

3D Structure for CFc000225676 (Phosphorothioic acid, O-(4-cyanophenyl) O-methyl ester)