Sodium dodecane-1-sulfonate (C12 ASO3 Na) (CED0181628)

Record Information

Version

1.0

Creation Date

2016-05-19 05:03:13 UTC

Update Date

2026-04-05 19:41:05 UTC

Accession Number

CHEM015768

Identification

Common Name

Sodium dodecane-1-sulfonate (C12 ASO3 Na)

Class

Small Molecule

Description

Sodium dodecane-1-sulfonate (C12 ASO3 Na) belongs to the organosulfonic acids and derivatives, a subclass of organic sulfonic acids and derivatives within the organic compounds. It has the chemical formula C12H25NaO3S and an average molecular weight of 272.38 g/mol. This compound is classified under the superclass of organic acids and derivatives. It has been identified as being found in or released from two recorded sources, specifically antennas and adjustable resistors within electrical and electronic equipment.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium dodecane-1-sulfonic acid	Generator
Sodium dodecane-1-sulphonate	Generator
Sodium dodecane-1-sulphonic acid	Generator
Sodium dodecane-1-sulfonate	ChEMBL
Sodium;dodecane-1-sulfonic acid	Generator
Sodium;dodecane-1-sulphonate	Generator
Sodium;dodecane-1-sulphonic acid	Generator

Chemical Formula

C₁₂H₂₅NaO₃S

Average Molecular Mass

272.380 g/mol

Monoisotopic Mass

272.142 g/mol

CAS Registry Number

2386-53-0

IUPAC Name

sodium dodecane-1-sulfonate

Traditional Name

sodium dodecanesulfonate ion

SMILES

[Na+].CCCCCCCCCCCCS([O-])(=O)=O

InChI Identifier

InChI=1S/C12H26O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1

InChI Key

DAJSVUQLFFJUSX-UHFFFAOYSA-M

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 alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	4.58	ALOGPS
logP	4.07	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	66.22 m³·mol⁻¹	ChemAxon
Polarizability	29.94 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-1690000000-5cfbd9a2861199d8c9d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-4900000000-987dc690f6da573efbcb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01r6-9700000000-b746769915a9423bd86e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-6090000000-63a3b39eccf2cc30114b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-9340000000-2d3943414eb18dd1e64b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9100000000-1c9c66c0bd5597a250ec	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1248.0	Log mg/kg	[700:2200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
664	Fire Fighting Gels	Fire suppression systems & agents	Not Available
665	Fire Extinguishers	Fire suppression systems & agents	Not Available
667	Gaseous Fire Fighting	Fire suppression systems & agents	Not Available
668	Non-PFAS Fire Fighting Foam	Fire suppression systems & agents	Not Available
669	PFAS Fire Fighting Foam	Fire suppression systems & agents	Not Available
670	Solid Fire Fighting Substances	Fire suppression systems & agents	Not Available
671	Airplanes And Helicopters	Aviation & Aerospace	Not Available
672	Light Than Air Aircraft	Aviation & Aerospace	Not Available
678	Nitrogenous Fertilisers	Agriculture & land management	Not Available
679	Phosphatic Fertilisers	Agriculture & land management	Not Available
684	Cements	Building & Construction	Not Available
685	Ceramics	Building & Construction	Not Available
686	Clay Wares	Building & Construction	Not Available
688	Glass Coatings	Building & Construction	Not Available
690	Lime	Building & Construction	Not Available
693	Silica Glass	Building & Construction	Not Available
694	Cheese Making	Food, food processing & cookware	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available
703	Blackboards	Paper, pulp & fiber products	Not Available
711	Coloured Pencils	Paper, pulp & fiber products	Not Available
727	Printing Machines Or Presses	Paper, pulp & fiber products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	37.2898
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	29.5049
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	18.2946
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	54.6502
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	12.8451
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	0.389246
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	17.7496
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	4.7488
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	62.8243
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	0.856341
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	62.1237
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	7.39568
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	77.1486
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	3.34752
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	19.1509
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	5.83869
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	5.13805
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	4.82665
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	409.72
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	13.6236
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	297.54
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	6.92858
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	38.3797
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	4.51525