2-(2-{2-[(4-methylbenzenesulfonyl)oxy]ethoxy}ethoxy)ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 148019
• Molecular Formular: C20H26O8S2
• Molecular Mass: 458.54564
• Monoisotopic Mass: 458.10690979
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H26O8S2/c1-17-3-7-19(8-4-17)29(21,22)27-15-13-25-11-12-26-14-16-28-30(23,24)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
• InChIKey: KCONMNWPRXAWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[(4-methylbenzenesulfonyl)oxy]ethoxy}ethoxy)ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(2-{2-[(4-methylbenzenesulfonyl)oxy]ethoxy}ethoxy)ethyl 4-methylbenzenesulfonate
• Synonyms: 2,2′-(Ethylenedioxy)diethyl ditosylate; Triethylene glycol ditosylate; Triethylene glycol di(p-toluenesulfonate); Tri(ethylene glycol) di-p-toluenesulfonate; (Ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl) bis(4-methylbenzenesulfonate); 2,2′-(乙烯二氧)二乙基二甲苯磺酸酯; 三乙二醇二甲苯磺酸酯; 三乙二醇二(对甲苯磺酸酯); 二对甲苯磺酸三乙二醇酯

Database IDs

• CAS Number: 19249-03-7
• MDL Number: MFCD00048096
• Beilstein Number: 632509
• PubChem SID: 24860606; 162242199
• PubChem CID: 316652

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.8255932
• LogD (pH = 7.4): 3.8255932
• Log P: 3.8255932
• Molar Refractivity: 112.526 cm^3
• Polarizability: 45.62855 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C; 78-82 °C(lit.); 80-82°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%
• Grade: purum
• Linear Formula: (CH3C6H4SO3CH2CH2OCH2-)2

DETAILS

Sigma Aldrich - 339032

Packaging
10 g in glass bottle

Sigma Aldrich - 90430

Other Notes
Versatile building block for the synthesis of crown ethers, cryptands, and analogues1