Sodium Dodecylbenzenesulfonate (soft type) - ≥95%(T) , CAS No.69669-44-9

CAS: 69669-44-9 Cat. No.: S161241 Molecular Weight: 348.48 EC Number: 274-070-8 PubChem CID: 23707968

GRADE & PURITY ≥95%(T)

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

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

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

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 488200592
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200592
• Canonical Smiles: CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-dodecan-3-ylbenzenesulfonate
• InChIKey: HOXWFOVSCUWIEH-UHFFFAOYSA-M
• 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
• Isomeric SMILES: CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• RTECS: DB4370700
• PubChem CID: 23707968
• Molecular Weight: 348.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Associated Targets(non-human)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in Water
• Sensitivity: Moisture sensitive
• Molecular Weight: 348.500 g/mol
• 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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