ChemFOnt: Showing chemical card for [(1H-indol-3-yl)methoxy]sulfonic acid (CFc000139637)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:15:21 UTC

Chemfont ID

CFc000139637

Molecule Identification

Common Name

[(1H-indol-3-yl)methoxy]sulfonic acid

Definition

SCHEMBL14015372 belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on SCHEMBL14015372.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₉NO₄S

Average Molecular Weight

227.23

Monoisotopic Molecular Weight

227.025228948

IUPAC Name

[(1H-indol-3-yl)methoxy]sulfonic acid

Traditional Name

1H-indol-3-ylmethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)OCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C9H9NO4S/c11-15(12,13)14-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10H,6H2,(H,11,12,13)

InChI Key

LTFGKCSKJNDAKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Substituted pyrrole
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Azacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen 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	0.5 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	1.36	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.95 m³·mol⁻¹	ChemAxon
Polarizability	21.41 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

HMDB0159229

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

59815405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(1H-indol-3-yl)methoxy]sulfonic acid (CFc000139637)

MOL for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

3D MOL for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

3D SDF for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

3D-SDF for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

PDB for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

3D PDB for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

SMILES for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

INCHI for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

Structure for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)

3D Structure for CFc000139637 ([(1H-indol-3-yl)methoxy]sulfonic acid)