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

• ChemBase ID: 148309
• Molecular Formular: C18H22O7S2
• Molecular Mass: 414.49308
• Monoisotopic Mass: 414.08069504
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22O7S2/c1-15-3-7-17(8-4-15)26(19,20)24-13-11-23-12-14-25-27(21,22)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
• InChIKey: VYVPNTJBGPQTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylbenzenesulfonyl)oxy]ethoxy}ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-{2-[(4-methylbenzenesulfonyl)oxy]ethoxy}ethyl 4-methylbenzenesulfonate
• Synonyms: 2,2′-Oxydiethyl ditosylate; Bis(2-tosyloxyethyl)ether; Diethylene glycol ditosylate; Diethylene glycol di(p-toluenesulfonate); 二乙二醇二甲苯磺酸酯; 双(2-甲苯磺酰氧基乙基)醚; 二乙二醇双对甲苯磺酸酯

Database IDs

• CAS Number: 7460-82-4
• MDL Number: MFCD00026001
• Beilstein Number: 583800
• PubChem SID: 162242485; 24860605; 24859307
• PubChem CID: 316659

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8725688
• LogD (pH = 7.4): 3.8725688
• Log P: 3.8725688
• Molar Refractivity: 101.4825 cm^3
• Polarizability: 41.236645 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-87 °C; 87-89 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Grade: purum
• Linear Formula: (CH3C6H4SO3CH2CH2)2O

DETAILS

Sigma Aldrich - 339024

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 32224

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