ChemFOnt: Showing chemical card for (2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid (CFc000222382)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:07 UTC

Chemfont ID

CFc000222382

Molecule Identification

Common Name

(2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid

Definition

(2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid, also known as 6-desmethylnaproxen sulfuric acid or desmethylnaproxen-6-O-sulfate, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings (2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on (2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Desmethylnaproxen sulfate	ChEBI
Desmethylnaproxen-6-O-sulfate	ChEBI
O-Desmethylnaproxen sulfate	ChEBI
6-Desmethylnaproxen sulfuric acid	Generator
6-Desmethylnaproxen sulphate	Generator
6-Desmethylnaproxen sulphuric acid	Generator
Desmethylnaproxen-6-O-sulfuric acid	Generator
Desmethylnaproxen-6-O-sulphate	Generator
Desmethylnaproxen-6-O-sulphuric acid	Generator
O-Desmethylnaproxen sulfuric acid	Generator
O-Desmethylnaproxen sulphate	Generator
O-Desmethylnaproxen sulphuric acid	Generator
(2S)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoate	Generator
(2S)-2-[6-(Sulphooxy)naphthalen-2-yl]propanoate	Generator
(2S)-2-[6-(Sulphooxy)naphthalen-2-yl]propanoic acid	Generator

Chemical Formula

C₁₃H₁₂O₆S

Average Molecular Weight

296.29

Monoisotopic Molecular Weight

296.03545928

IUPAC Name

(2S)-2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid

Traditional Name

(2S)-2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(C(O)=O)C1=CC2=CC=C(OS(O)(=O)=O)C=C2C=C1

InChI Identifier

InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m0/s1

InChI Key

BNKMSCMOWGCUOF-QMMMGPOBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Arylsulfate
Naphthalene
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	0.45	ALOGPS
logP	2.36	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	70.36 m³·mol⁻¹	ChemAxon
Polarizability	28.08 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

HMDB0242129

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

160559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184679

PDB ID

Not Available

ChEBI ID

133458

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid (CFc000222382)

MOL for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

3D MOL for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

3D SDF for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

3D-SDF for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

PDB for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

3D PDB for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

SMILES for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

INCHI for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

Structure for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)

3D Structure for CFc000222382 ((2s)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid)