ChemFOnt: Showing chemical card for Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- (CFc000224245)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:33 UTC

Chemfont ID

CFc000224245

Molecule Identification

Common Name

Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-

Definition

4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on 4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulfonate	Generator
4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulphonate	Generator
4-(3-Phenoxyphenyl)-1-phosphonobutane-1-sulphonic acid	Generator

Chemical Formula

C₁₆H₁₉O₇PS

Average Molecular Weight

386.35

Monoisotopic Molecular Weight

386.058911124

IUPAC Name

4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

Traditional Name

4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

OP(O)(=O)C(CCCC1=CC(OC2=CC=CC=C2)=CC=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)

InChI Key

RCGCZPXSRLLKCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
Organophosphonic acid
Organophosphonic acid derivative
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Ether
Organosulfur compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Organophosphorus compound
Hydrocarbon derivative
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	0.54 g/L	ALOGPS
logP	0.94	ALOGPS
logP	2.27	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.11 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	2	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

HMDB0244709

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8180119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10004539

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)- (CFc000224245)

MOL for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D MOL for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D SDF for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D-SDF for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

PDB for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D PDB for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

SMILES for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

INCHI for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

Structure for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)

3D Structure for CFc000224245 (Benzenebutanesulfonic acid, 3-phenoxy-alpha-phosphono-, (alphaS)-)