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

• ChemBase ID: 167339
• Molecular Formular: C6H14O7S2
• Molecular Mass: 262.30116
• Monoisotopic Mass: 262.01809479
• SMILES: C(COCCOS(=O)(=O)C)OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)OCCOCCOS(=O)(=O)C
• InChI: InChI=1S/C6H14O7S2/c1-14(7,8)12-5-3-11-4-6-13-15(2,9)10/h3-6H2,1-2H3
• InChIKey: CEGQKEWSEGCYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methanesulfonyloxy)ethoxy]ethyl methanesulfonate
• IUPAC Traditional name: 2-[2-(methanesulfonyloxy)ethoxy]ethyl methanesulfonate
• Synonyms: 2,2'-Oxybis-ethanol 1,1'-Dimethanesulfonate; 2,2'-Oxybis-ethanol Dimethanesulfonate; Bis(2-mesyloxyethyl) Ether; Diethylene Glycol Dimesylate; ENT 61168; Diethylene Glycol Dimethanesulfonate

Database IDs

• CAS Number: 34604-52-9
• PubChem SID: 162261472
• PubChem CID: 147571

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3833262
• LogD (pH = 7.4): -1.3833262
• Log P: -1.3833262
• Molar Refractivity: 51.1021 cm^3
• Polarizability: 22.552906 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 55-57°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D444275

Intermediate in the production of alkylating agents

REFERENCES

• Wong, I., et al.: J. Med. Chem., 52, 5311 (2009)
• Muehlebach, M., et al.: Bioorg. Med. Chem., 17, 4241 (2009)