ChemFOnt: Showing chemical card for 4-oxo-3-(sulfooxy)nonanoic acid (CFc000159616)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:47:40 UTC

Chemfont ID

CFc000159616

Molecule Identification

Common Name

4-oxo-3-(sulfooxy)nonanoic acid

Definition

4-oxo-3-(sulfooxy)nonanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-oxo-3-(Sulfooxy)nonanoate	Generator
4-oxo-3-(Sulphooxy)nonanoate	Generator
4-oxo-3-(Sulphooxy)nonanoic acid	Generator

Chemical Formula

C₉H₁₆O₇S

Average Molecular Weight

268.28

Monoisotopic Molecular Weight

268.061674029

IUPAC Name

4-oxo-3-(sulfooxy)nonanoic acid

Traditional Name

4-oxo-3-(sulfooxy)nonanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C(CC(O)=O)OS(O)(=O)=O

InChI Identifier

InChI=1S/C9H16O7S/c1-2-3-4-5-7(10)8(6-9(11)12)16-17(13,14)15/h8H,2-6H2,1H3,(H,11,12)(H,13,14,15)

InChI Key

BMMGLAZNDQYGPU-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.97 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	1.31	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	56.85 m³·mol⁻¹	ChemAxon
Polarizability	25.15 Å³	ChemAxon
Number of Rings	0	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

HMDB0179208

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 4-oxo-3-(sulfooxy)nonanoic acid (CFc000159616)

MOL for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

3D MOL for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

3D SDF for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

3D-SDF for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

PDB for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

3D PDB for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

SMILES for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

INCHI for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

Structure for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)

3D Structure for CFc000159616 (4-oxo-3-(sulfooxy)nonanoic acid)