ChemFOnt: Showing chemical card for {[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid (CFc000145296)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:24:01 UTC

Chemfont ID

CFc000145296

Molecule Identification

Common Name

{[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid

Definition

{[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on {[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonate	Generator
{[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulphonate	Generator
{[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₆H₄₃NO₅S

Average Molecular Weight

481.69

Monoisotopic Molecular Weight

481.286194663

IUPAC Name

{[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid

Traditional Name

[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1)OS(O)(=O)=O

InChI Identifier

InChI=1S/C26H43NO5S/c1-22(32-33(29,30)31)18-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-25-26(28)23-19-16-17-20-24(23)27-25/h16-17,19-20,22,27-28H,2-15,18,21H2,1H3,(H,29,30,31)

InChI Key

SCZSHWKYCIIYEO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
Indole
Substituted pyrrole
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Pyrrole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	4.68	ALOGPS
logP	8.19	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.62 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	134.15 m³·mol⁻¹	ChemAxon
Polarizability	58.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0164888

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 {[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid (CFc000145296)

MOL for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

3D MOL for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

3D SDF for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

3D-SDF for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

PDB for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

3D PDB for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

SMILES for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

INCHI for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

Structure for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)

3D Structure for CFc000145296 ({[18-(3-hydroxy-1H-indol-2-yl)octadecan-2-yl]oxy}sulfonic acid)