17-[(4-methylbenzenesulfonyl)oxy]-3,6,9,12,15-pentaoxaheptadecan-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 143608
• Molecular Formular: C26H38O11S2
• Molecular Mass: 590.70332
• Monoisotopic Mass: 590.18555404
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H38O11S2/c1-23-3-7-25(8-4-23)38(27,28)36-21-19-34-17-15-32-13-11-31-12-14-33-16-18-35-20-22-37-39(29,30)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3
• InChIKey: ZIZXHPCBPDNLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-[(4-methylbenzenesulfonyl)oxy]-3,6,9,12,15-pentaoxaheptadecan-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 17-[(4-methylbenzenesulfonyl)oxy]-3,6,9,12,15-pentaoxaheptadecan-1-yl 4-methylbenzenesulfonate
• Synonyms: HEG ditosylate; Hexaethylene glycol ditosylate; Hexaethylene glycol di-p-toluenesulfonate; 六乙二醇二甲苯磺酸酯; 六乙二醇双- P 二对甲苯磺酸

Database IDs

• CAS Number: 42749-27-9
• MDL Number: MFCD00319275
• PubChem SID: 162237826
• PubChem CID: 428918

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.6846669
• LogD (pH = 7.4): 3.6846669
• Log P: 3.6846669
• Molar Refractivity: 145.6565 cm^3
• Polarizability: 58.805267 Å^3
• Polar Surface Area: 132.89 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.227 g/mL at 25 °C
• Refractive Index: n20/D 1.521

Safety Information

• German water hazard class: 3

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C26H38O11S2

DETAILS

Sigma Aldrich - 733652

Packaging
1 g in glass bottle