ChemFOnt: Showing chemical card for {[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid (CFc000125620)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:29 UTC

Chemfont ID

CFc000125620

Molecule Identification

Common Name

{[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid

Definition

{[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on {[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonate	Generator
{[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulphonate	Generator
{[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₁₂H₁₉NO₆S

Average Molecular Weight

305.35

Monoisotopic Molecular Weight

305.09330851

IUPAC Name

{[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid

Traditional Name

[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCNCC(COC1=CC=CC(O)=C1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C12H19NO6S/c1-2-6-13-8-12(19-20(15,16)17)9-18-11-5-3-4-10(14)7-11/h3-5,7,12-14H,2,6,8-9H2,1H3,(H,15,16,17)

InChI Key

APBZRBSDSSJWMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary amine
Ether
Secondary aliphatic amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145211)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.8 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	0.23	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	72.45 m³·mol⁻¹	ChemAxon
Polarizability	30.46 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

HMDB0145211

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 {[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid (CFc000125620)

MOL for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

PDB for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

SMILES for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

INCHI for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

Structure for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000125620 ({[1-(3-hydroxyphenoxy)-3-(propylamino)propan-2-yl]oxy}sulfonic acid)