Aerosol OT (AOT) - Moligand™, ≥70%, methanol 10-20% , CAS No.577-11-7

CAS: 577-11-7 Cat. No.: A196243 Formula: C₂₀H₃₇NaO₇S Peso molecolare: 444.56 Beilstein Registry Number: 4117588 Numero EC: 209-406-4

GRADE & PURITY Moligand™, ≥70%, methanol 10-20%

Synonyms

AOT | DOSS | Bloat treatment | Ins-480 | MFCD00012455 | Nikkol otp-75 | Requtol | Dioctyl | Diotilan | Docusato sodico [INN-Spanish] | DTXCID102959 | Dioctyl sulfosuccinate sodium salt | Manoxal OT | Solusol-75% | 2-Ethylhexyl sulfosuccinate sodium | Alka

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinonimi

AOT | DOSS | Bloat treatment | Ins-480 | MFCD00012455 | Nikkol otp-75 | Requtol | Dioctyl | Diotilan | Docusato sodico [INN-Spanish] | DTXCID102959 | Dioctyl sulfosuccinate sodium salt | Manoxal OT | Solusol-75% | 2-Ethylhexyl sulfosuccinate sodium | Alka

Specifiche e purezza

Moligand™, ≥70%, methanol 10-20%

Condizioni di conservazione di stoccaggio

Argon charged,Room temperature

Spedito in

Normal

Grado

Moligand™

Purezza

≥70%

Nomi e identificatori

Pubchem Sid

528770440

Sorrisi canonici

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]

IUPAC Name

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

InChIKey

APSBXTVYXVQYAB-UHFFFAOYSA-M

INCHI

1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1

Isomeri SMILES

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]

WGK Germania

3

RTECS

WN0525000

Peso molecolare

444.56

Beilstein

4117588

Reaxy-Rn

4117588

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4117588&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Alkanesulfonic acids Carboxylic acid esters Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic alkali metal salt - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Obiettivi associati (umani)

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Under Inert Atmosphere
• Punto di fusione (°C): 153-157°C
• Peso molecolare: 444.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 18
• Exact Mass: 444.216 Da
• Monoisotopic Mass: 444.216 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 546.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3