14-(methanesulfonyloxy)-3,6,9,12-tetraoxatetradecan-1-yl methanesulfonate

• ChemBase ID: 176302
• Molecular Formular: C12H26O10S2
• Molecular Mass: 394.45884
• Monoisotopic Mass: 394.09673903
• SMILES: O(CCOCCOCCOCCOCCOS(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)OCCOCCOCCOCCOCCOS(=O)(=O)C
• InChI: InChI=1S/C12H26O10S2/c1-23(13,14)21-11-9-19-7-5-17-3-4-18-6-8-20-10-12-22-24(2,15)16/h3-12H2,1-2H3
• InChIKey: BGCFJPQXVQSYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(methanesulfonyloxy)-3,6,9,12-tetraoxatetradecan-1-yl methanesulfonate
• IUPAC Traditional name: 14-(methanesulfonyloxy)-3,6,9,12-tetraoxatetradecan-1-yl methanesulfonate
• Synonyms: 3,6,9,12-Tetraoxatetradecane-1,14-diol 1,14-Dimethanesulfonate; Pentaethylene Glycol Dimesylate; Pentaethylene Glycol Dimethanesulfonate

Database IDs

• CAS Number: 109789-39-1
• PubChem SID: 164232212
• PubChem CID: 13642703

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.5242527
• LogD (pH = 7.4): -1.5242527
• Log P: -1.5242527
• Molar Refractivity: 84.2326 cm^3
• Polarizability: 35.705593 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Clear Brown Liquid

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - P270250

Intermediate in the production of alkylating agents.

REFERENCES

• Wong, I., et al.: J. Med. Chem., 52, 5311 (2009)