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Sodium Dodecylbenzenesulfonate (soft type) - >95.0%(T),mixture, high purity , CAS No.69669-44-9
Basic Description
Synonyms
DSSTox_GSID_25219 | DTXSID1058711 | NCGC00164362-01 | DSSTox_RID_78822 | DSSTox_RID_77705 | sodium;4-dodecan-3-ylbenzenesulfonate | DSSTox_GSID_29806 | CAS-25155-30-0 | Benzenesulfonic acid, 4-(1-ethyldecyl)-, sodium salt | Tox21_200193 | Benzenesulfonic
Specifications & Purity
≥95%(T)
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonic acids and derivatives
Alternative Parents
Phenylpropanes Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonate - Arylsulfonic acid or derivatives - Phenylpropane - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic salt - Organic sodium salt - Organic cation - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488200592
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488200592
IUPAC Name
sodium;4-dodecan-3-ylbenzenesulfonate
INCHI
InChI=1S/C18H30O3S.Na/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKey
HOXWFOVSCUWIEH-UHFFFAOYSA-M
Smiles
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
Isomeric SMILES
CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
RTECS
DB4370700
PubChem CID
23707968
Molecular Weight
348.48
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solubility in Water
Sensitivity
Moisture sensitive
Molecular Weight
348.500 g/mol
XLogP3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
11
Exact Mass
348.174 Da
Monoisotopic Mass
348.174 Da
Topological Polar Surface Area
65.600 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
370.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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K22291012