2-{2-[2-(methanesulfonyloxy)ethoxy]ethoxy}ethyl methanesulfonate

• ChemBase ID: 178996
• Molecular Formular: C8H18O8S2
• Molecular Mass: 306.35372
• Monoisotopic Mass: 306.04430954
• SMILES: C(COCCOCCOS(=O)(=O)C)OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)OCCOCCOCCOS(=O)(=O)C
• InChI: InChI=1S/C8H18O8S2/c1-17(9,10)15-7-5-13-3-4-14-6-8-16-18(2,11)12/h3-8H2,1-2H3
• InChIKey: MPXIHGYFUPBCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(methanesulfonyloxy)ethoxy]ethoxy}ethyl methanesulfonate
• IUPAC Traditional name: 2-{2-[2-(methanesulfonyloxy)ethoxy]ethoxy}ethyl methanesulfonate
• Synonyms: 2,2'-[1,2-Ethanediylbis(oxy)]bis-ethanol 1,1'-Dimethanesulfonate; Dimesyl Triethylene Glycol; Triethylene Glycol Dimesylate; Triethylene Glycol Dimethanesulfonate

Database IDs

• CAS Number: 80322-82-3
• PubChem SID: 164234906
• PubChem CID: 11077635

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4303017
• LogD (pH = 7.4): -1.4303017
• Log P: -1.4303017
• Molar Refractivity: 62.1456 cm^3
• Polarizability: 26.934538 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: Orange Oil

DETAILS

Toronto Research Chemicals - T776500

Intermediate in the production of alkylating agents

REFERENCES

• Ghosh, A., et al.: J. Med. Chem., 51, 6021 (2008)
• Wong, I., et al.: J. Med. Chem., 52, 5311 (2008)