ChemFOnt: Showing chemical card for (5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid (CFc000320590)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:49:00 UTC

Chemfont ID

CFc000320590

Molecule Identification

Common Name

(5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid

Definition

(5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid, also known as 5,6-dhis or 5-hydroxy-6-indolyl-O-sulfate, belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. Based on a literature review very few articles have been published on (5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5‐hydroxy‐1h‐indol‐6‐yl)oxidanesulfonate	Generator
(5‐hydroxy‐1h‐indol‐6‐yl)oxidanesulphonate	Generator
(5‐hydroxy‐1h‐indol‐6‐yl)oxidanesulphonic acid	Generator
5,6-DHIS	MeSH
5-Hydroxy-6-indolyl-O-sulfate	MeSH

Chemical Formula

C₈H₇NO₅S

Average Molecular Weight

229.21

Monoisotopic Molecular Weight

229.004493503

IUPAC Name

(5-hydroxy-1H-indol-6-yl)oxidanesulfonic acid

Traditional Name

(5-hydroxy-1H-indol-6-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(OS(O)(=O)=O)C=C2NC=CC2=C1

InChI Identifier

InChI=1S/C8H7NO5S/c10-7-3-5-1-2-9-6(5)4-8(7)14-15(11,12)13/h1-4,9-10H,(H,11,12,13)

InChI Key

WADBTJLNKJQTOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Arylsulfates

Alternative Parents

Substituents

Arylsulfate
Hydroxyindole
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Pyrrole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen 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	1.11 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	1.64	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.4	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	2	ChemAxon
Refractivity	51.1 m³·mol⁻¹	ChemAxon
Polarizability	19.95 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

HMDB0341075

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126034

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid (CFc000320590)

MOL for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

3D MOL for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

3D SDF for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

3D-SDF for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

PDB for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

3D PDB for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

SMILES for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

INCHI for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

Structure for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)

3D Structure for CFc000320590 ((5‐hydroxy‐1H‐indol‐6‐yl)oxidanesulfonic acid)