ChemFOnt: Showing chemical card for (dodecyloxy)sulfonic acid (CFc000148533)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:29:37 UTC

Chemfont ID

CFc000148533

Molecule Identification

Common Name

(dodecyloxy)sulfonic acid

Definition

Dodecyl sulfate, also known as lauryl sulfate, belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Dodecyl sulfate is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lauryl sulfuric acid	ChEBI
Monododecyl hydrogen sulfate	ChEBI
Sulfuric acid, monododecyl ester	ChEBI
Lauryl sulfate	Generator
Lauryl sulphate	Generator
Lauryl sulphuric acid	Generator
Monododecyl hydrogen sulfuric acid	Generator
Monododecyl hydrogen sulphate	Generator
Monododecyl hydrogen sulphuric acid	Generator
Sulfate, monododecyl ester	Generator
Sulphate, monododecyl ester	Generator
Sulphuric acid, monododecyl ester	Generator
Dodecyl sulfuric acid	Generator
Dodecyl sulphate	Generator
Dodecyl sulphuric acid	Generator
Ammonium dodecyl sulfate	MeSH
Ammonium lauryl sulfate	MeSH
Dodecyl sulfate, ammonium salt	MeSH
Dodecyl sulfate, calcium salt	MeSH
Dodecyl sulfate, magnesium salt	MeSH
Dodecyl sulfate, silver (+1) salt	MeSH
Lithium dodecyl sulfate	MeSH
Potassium dodecyl sulfate	MeSH
Dodecyl sulfate, cobalt (+2) salt	MeSH
Dodecyl sulfate, lithium salt	MeSH
Dodecyl sulfate, potassium salt	MeSH
Dodecyl sulfate, zinc salt (2:1)	MeSH
Magnesium dodecyl sulfate	MeSH
Dodecyl sulfate, magnesium, sodium salt (4:1:2)	MeSH
Dodecyl sulfate, manganese (+2) salt	MeSH
Dodecyl sulfate, nickel (+2) salt	MeSH
Dodecyl sulfate, rubidium salt	MeSH
Dodecyl sulfate, strontium salt	MeSH
Dodecyl sulfate, thallium (+1) salt	MeSH
Lithium lauryl sulfate	MeSH
Dodecyl sulfate, barium salt	MeSH
Dodecyl sulfate, cadmium salt	MeSH
Dodecyl sulfate, cesium salt	MeSH
Dodecyl sulfate, copper (+2) salt	MeSH
Dodecyl sulfate, lead (+2) salt	MeSH
Dodecyl sulfate, manganese salt	MeSH
Laurylsulfate	MeSH
Magnesium lauryl sulfate	MeSH
DODECYL sulfATE	ChEBI
Dodecyl hydrogen sulfuric acid	Generator
Dodecyl hydrogen sulphate	Generator
Dodecyl hydrogen sulphuric acid	Generator

Chemical Formula

C₁₂H₂₆O₄S

Average Molecular Weight

266.397

Monoisotopic Molecular Weight

266.15518001

IUPAC Name

(dodecyloxy)sulfonic acid

Traditional Name

N-dodecyl sulfate

CAS Registry Number

151-41-7

SMILES

CCCCCCCCCCCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

InChI Key

MOTZDAYCYVMXPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkyl sulfate (CHEBI:45599 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	1.77	ALOGPS
logP	4.42	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	68.93 m³·mol⁻¹	ChemAxon
Polarizability	31.5 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

HMDB0168125

DrugBank ID

DB03967

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

8778

PDB ID

Not Available

ChEBI ID

45599

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (dodecyloxy)sulfonic acid (CFc000148533)

MOL for CFc000148533 ((dodecyloxy)sulfonic acid)

3D MOL for CFc000148533 ((dodecyloxy)sulfonic acid)

3D SDF for CFc000148533 ((dodecyloxy)sulfonic acid)

3D-SDF for CFc000148533 ((dodecyloxy)sulfonic acid)

PDB for CFc000148533 ((dodecyloxy)sulfonic acid)

3D PDB for CFc000148533 ((dodecyloxy)sulfonic acid)

SMILES for CFc000148533 ((dodecyloxy)sulfonic acid)

INCHI for CFc000148533 ((dodecyloxy)sulfonic acid)

Structure for CFc000148533 ((dodecyloxy)sulfonic acid)

3D Structure for CFc000148533 ((dodecyloxy)sulfonic acid)