4-(methanesulfonyloxy)(2H8)butyl methanesulfonate

• ChemBase ID: 163112
• Molecular Formular: C6H14O6S2
• Molecular Mass: 246.30176
• Monoisotopic Mass: 246.02318017
• SMILES: O(CCCCOS(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)OCCCCOS(=O)(=O)C
• InChI: InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
• InChIKey: COVZYZSDYWQREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methanesulfonyloxy)(^2H₈)butyl methanesulfonate
• IUPAC Traditional name: 4-(methanesulfonyloxy)(^2H₈)butyl methanesulfonate
• Synonyms: 1,4-Butanediol-d8-dimethanesulfonate Esters; Busulphan-d8; CB-2041-d8; GT-41-d8; Busulfex-d8; Misulban-d8; Myleran-d8; Busulfan-d8

Database IDs

• CAS Number: 116653-28-2
• PubChem SID: 162257247
• PubChem CID: 45038480

CALCULATED PROPERTIES

• Polarizability: 21.777626 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7590282
• LogD (pH = 7.4): -0.7590282
• Log P: -0.7590282
• Molar Refractivity: 49.5686 cm^3

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: White Solid
• Melting Point: 112-114°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B689902

Alkylating agent with antileukemic activity. Antineoplastic.

REFERENCES

• Ehrsson, H., et al.: Clin. Pharmacol. Ther., 34, 86 (1983)
• Bishop, J.B., et al.: Mutat. Res., 168,15 (1983)
• Tariq, M., et al.: Anal. Profiles Drug Subs., 16, 53 (1983)