14-[(4-methylbenzenesulfonyl)oxy]-3,6,9,12-tetraoxatetradecan-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 148041
• Molecular Formular: C24H34O10S2
• Molecular Mass: 546.65076
• Monoisotopic Mass: 546.15933929
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H34O10S2/c1-21-3-7-23(8-4-21)35(25,26)33-19-17-31-15-13-29-11-12-30-14-16-32-18-20-34-36(27,28)24-9-5-22(2)6-10-24/h3-10H,11-20H2,1-2H3
• InChIKey: BUHGDYPBQWWWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-[(4-methylbenzenesulfonyl)oxy]-3,6,9,12-tetraoxatetradecan-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 14-[(4-methylbenzenesulfonyl)oxy]-3,6,9,12-tetraoxatetradecan-1-yl 4-methylbenzenesulfonate
• Synonyms: 3,6,9,12-Tetraoxatetradecane-1,14-diyl ditosylate; Pentaethylene glycol ditosylate; Pentaethylene glycol di(p-toluenesulfonate); Pentaethylene glycol di-p-tosylate; 3,6,9,12-Tetraoxatetradecane-1,14-diyl di-p-toluenesulfonate; Pentaethylene glycol di-p-toluenesulfonate; 3,6,9,12-四氧十四烷-1,14-二基-二甲苯磺酸; 五乙烯乙二醇二甲苯磺酸; 二对甲苯磺酸戊乙二醇; 五乙二醇二对甲苯磺酸酯

Database IDs

• CAS Number: 41024-91-3
• MDL Number: MFCD00012204
• Beilstein Number: 3599245
• PubChem SID: 162242220; 24886989; 24858741
• PubChem CID: 361968

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.7316422
• LogD (pH = 7.4): 3.7316422
• Log P: 3.7316422
• Molar Refractivity: 134.613 cm^3
• Polarizability: 54.412903 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.26 g/mL at 25 °C(lit.); 1.260
• Refractive Index: 1.5225; n20/D 1.52; n20/D 1.524(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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%
• Grade: technical
• Linear Formula: CH3C6H4SO3(CH2CH2O)5SO2C6H4CH3

DETAILS

Sigma Aldrich - 309583

Packaging
5, 25, 50 g in glass bottle
Application
Used to prepare calix[4]arenes,1 calix[5]arenes,2 and crown ethers.3