ChemFOnt: Showing chemical card for Decane-1-sulfonic acid (CFc000230448)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:01 UTC

Chemfont ID

CFc000230448

Molecule Identification

Common Name

Decane-1-sulfonic acid

Definition

1-DECANE-SULFONIC-ACID, also known as 1-decane-sulphonic-acid, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). 1-DECANE-SULFONIC-ACID is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-DECANE-sulphonic-acid	Generator
DECANE-1-sulfonate	Generator
DECANE-1-sulphonate	Generator
DECANE-1-sulphonic acid	Generator

Chemical Formula

C₁₀H₂₂O₃S

Average Molecular Weight

222.345

Monoisotopic Molecular Weight

222.12896526

IUPAC Name

decane-1-sulfonic acid

Traditional Name

1-decane-sulfonic-acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCS(O)(=O)=O

InChI Identifier

InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)

InChI Key

KVGOXGQSTGQXDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic oxygen compound
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	0.073 g/L	ALOGPS
logP	1.6	ALOGPS
logP	3.18	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	58.13 m³·mol⁻¹	ChemAxon
Polarizability	26 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

Not Available

DrugBank ID

DB06893

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

49957

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Decane-1-sulfonic acid (CFc000230448)

MOL for CFc000230448 (Decane-1-sulfonic acid)

3D MOL for CFc000230448 (Decane-1-sulfonic acid)

3D SDF for CFc000230448 (Decane-1-sulfonic acid)

3D-SDF for CFc000230448 (Decane-1-sulfonic acid)

PDB for CFc000230448 (Decane-1-sulfonic acid)

3D PDB for CFc000230448 (Decane-1-sulfonic acid)

SMILES for CFc000230448 (Decane-1-sulfonic acid)

INCHI for CFc000230448 (Decane-1-sulfonic acid)

Structure for CFc000230448 (Decane-1-sulfonic acid)

3D Structure for CFc000230448 (Decane-1-sulfonic acid)