ethyl 4-(tributylstannyl)benzoate

• ChemBase ID: 89599
• Molecular Formular: C21H36O2Sn
• Molecular Mass: 439.21034
• Monoisotopic Mass: 440.17372439
• SMILES: [Sn](c1ccc(cc1)C(=O)OCC)(CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1ccc(cc1)C(=O)OCC)(CCCC)CCCC
• InChI: InChI=1S/C9H9O2.3C4H9.Sn/c1-2-11-9(10)8-6-4-3-5-7-8;3*1-3-4-2;/h4-7H,2H2,1H3;3*1,3-4H2,2H3
• InChIKey: QPRJKHORUOULRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(tributylstannyl)benzoate
• IUPAC Traditional name: ethyl 4-(tributylstannyl)benzoate
• Synonyms: [4-(Ethoxycarbonyl)phenyl]tributylstannane; Ethyl 4-(tributylstannyl)benzoate

Database IDs

• CAS Number: 294210-67-6
• PubChem SID: 162076472
• PubChem CID: 11235991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.621
• LogD (pH = 7.4): 5.621
• Log P: 5.621
• Molar Refractivity: 100.6639 cm^3
• Polarizability: 44.009487 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Toxic