ChemFOnt: Showing chemical card for 7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid (CFc000142441)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:19:15 UTC

Chemfont ID

CFc000142441

Molecule Identification

Common Name

7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid

Definition

7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-[(Sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylate	Generator
7-[(Sulphooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylate	Generator
7-[(Sulphooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid	Generator

Chemical Formula

C₁₀H₁₁NO₆S

Average Molecular Weight

273.26

Monoisotopic Molecular Weight

273.030708252

IUPAC Name

7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid

Traditional Name

7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CN=CC2=C1CCC2COS(O)(=O)=O

InChI Identifier

InChI=1S/C10H11NO6S/c12-10(13)9-4-11-3-8-6(1-2-7(8)9)5-17-18(14,15)16/h3-4,6H,1-2,5H2,(H,12,13)(H,14,15,16)

InChI Key

NBDOKXKFENJSBP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
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	0.94 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	5.67	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.79 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.43 m³·mol⁻¹	ChemAxon
Polarizability	24.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0162033

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 7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid (CFc000142441)

MOL for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

3D MOL for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

3D SDF for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

3D-SDF for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

PDB for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

3D PDB for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

SMILES for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

INCHI for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

Structure for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)

3D Structure for CFc000142441 (7-[(sulfooxy)methyl]-5H,6H,7H-cyclopenta[c]pyridine-4-carboxylic acid)