[2-(tributylstannyl)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]methyl benzoate

• ChemBase ID: 179005
• Molecular Formular: C28H37F3N2O2Sn
• Molecular Mass: 609.3017896
• Monoisotopic Mass: 610.18290709
• SMILES: c1c(ccc(c1[Sn](CCCC)(CCCC)CCCC)COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F
• Canonical SMILES: CCCC[Sn](c1cc(ccc1COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F)(CCCC)CCCC
• InChI: InChI=1S/C16H10F3N2O2.3C4H9.Sn/c17-16(18,19)15(20-21-15)13-8-6-11(7-9-13)10-23-14(22)12-4-2-1-3-5-12;3*1-3-4-2;/h1-6,8-9H,10H2;3*1,3-4H2,2H3
• InChIKey: QMWHVQXGQPZJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tributylstannyl)-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]methyl benzoate
• IUPAC Traditional name: [2-(tributylstannyl)-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl benzoate
• Synonyms: 4'-(3-Trifluoromethyl-3H-diazirin-3-yl)-2'-tributylstannylbenzyl Benzoate

Database IDs

• PubChem SID: 164234915
• PubChem CID: 71752733

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.6312
• LogD (pH = 7.4): 8.6312
• Log P: 8.6312
• Molar Refractivity: 134.2022 cm^3
• Polarizability: 55.72239 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T791265

A novel photolabeling and cross-linking reagent used to investigate structural and functional properties of biological systems.

REFERENCES

• Peters, K., et al.: Annu. Rev. Biochem., 46, 523 (1977)
• Gaffney, B.J., et al.: Biochim. Biophys. Acta, 822, 289 (1977)