ChemFOnt: Showing chemical card for 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- (CFc000223402)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:01 UTC

Chemfont ID

CFc000223402

Molecule Identification

Common Name

1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-

Definition

1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group. Based on a literature review very few articles have been published on 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₄O₅S

Average Molecular Weight

280.38

Monoisotopic Molecular Weight

280.134445047

IUPAC Name

1-hydroxy-3-oxododecane-1-sulfonic acid

Traditional Name

1-hydroxy-3-oxododecane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)CC(O)S(O)(=O)=O

InChI Identifier

InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)18(15,16)17/h12,14H,2-10H2,1H3,(H,15,16,17)

InChI Key

OTIFKYZNUYSJOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-hydroxy ketones

Alternative Parents

Substituents

Beta-hydroxy ketone
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.03	ALOGPS
logP	2.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	69.2 m³·mol⁻¹	ChemAxon
Polarizability	30.75 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

HMDB0243866

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8102063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9926429

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Dodecanesulfonic acid, 1-hydroxy-3-oxo- (CFc000223402)

MOL for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D MOL for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D SDF for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D-SDF for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

PDB for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D PDB for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

SMILES for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

INCHI for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

Structure for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)

3D Structure for CFc000223402 (1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-)