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

• ChemBase ID: 147411
• Molecular Formular: C22H30O9S2
• Molecular Mass: 502.5982
• Monoisotopic Mass: 502.13312454
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H30O9S2/c1-19-3-7-21(8-4-19)32(23,24)30-17-15-28-13-11-27-12-14-29-16-18-31-33(25,26)22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3
• InChIKey: SLAONPBUWDUSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2-[(4-methylbenzenesulfonyl)oxy]ethoxy}ethoxy)ethoxy]ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-[2-(2-{2-[(4-methylbenzenesulfonyl)oxy]ethoxy}ethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
• Synonyms: Tetraethylene glycol ditosylate; Tetraethylene glycol di(p-toluenesulfonate); ((Oxybis(ethane-2,1-diyl))bis(oxy))bis(ethane-2,1-diyl) bis(4-methylbenzenesulfonate); 四甘醇双(对甲苯盐酸盐); 四乙二醇二对甲苯磺酸酯

Database IDs

• CAS Number: 37860-51-8
• MDL Number: MFCD00075239
• Beilstein Number: 1610992
• PubChem SID: 24888715; 162241599; 24860982
• PubChem CID: 3706987

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.7786179
• LogD (pH = 7.4): 3.7786179
• Log P: 3.7786179
• Molar Refractivity: 123.5695 cm^3
• Polarizability: 50.020653 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: colorless to yellow
• Flash Point: 110 °C; 113 °C; 230 °F; 235.4 °F
• Density: 1.242 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.53(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 95+%; 97%
• Grade: purum
• Linear Formula: (CH3C6H4SO3CH2CH2OCH2CH2)2O

DETAILS

Sigma Aldrich - 341703

Packaging
10, 50 g in glass bottle