ChemFOnt: Showing chemical card for 2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid (CFc000136193)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:35 UTC

Chemfont ID

CFc000136193

Molecule Identification

Common Name

2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid

Definition

2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. 2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1H-indol-3-yl)-2-(Sulfooxy)acetate	Generator
2-(1H-indol-3-yl)-2-(Sulphooxy)acetate	Generator
2-(1H-indol-3-yl)-2-(Sulphooxy)acetic acid	Generator

Chemical Formula

C₁₀H₉NO₆S

Average Molecular Weight

271.24

Monoisotopic Molecular Weight

271.015058188

IUPAC Name

2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid

Traditional Name

1H-indol-3-yl(sulfooxy)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(OS(O)(=O)=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C10H9NO6S/c12-10(13)9(17-18(14,15)16)7-5-11-8-4-2-1-3-6(7)8/h1-5,9,11H,(H,12,13)(H,14,15,16)

InChI Key

PJHLMCDCVZUNRK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Substituted pyrrole
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	0.84 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	1.05	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.78 m³·mol⁻¹	ChemAxon
Polarizability	23.73 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

HMDB0155785

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 2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid (CFc000136193)

MOL for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

3D MOL for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

3D SDF for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

3D-SDF for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

PDB for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

3D PDB for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

SMILES for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

INCHI for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

Structure for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)

3D Structure for CFc000136193 (2-(1H-indol-3-yl)-2-(sulfooxy)acetic acid)