heptylstannanetris(ylium) trichloride

• ChemBase ID: 178949
• Molecular Formular: C7H15Cl3Sn
• Molecular Mass: 324.254
• Monoisotopic Mass: 323.92612752
• SMILES: C(CCCCC[Sn+3])C.[Cl-].[Cl-].[Cl-]
• Canonical SMILES: CCCCCCC[Sn+3].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C7H15.3ClH.Sn/c1-3-5-7-6-4-2;;;;/h1,3-7H2,2H3;3*1H;/q;;;;+3/p-3
• InChIKey: COAUSWURBARPGM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: heptylstannanetris(ylium) trichloride
• IUPAC Traditional name: heptylstannanetris(ylium) trichloride
• Synonyms: Trichloroheptyl Stannane

Database IDs

• CAS Number: 59344-47-7
• PubChem SID: 164234859
• PubChem CID: 21324898

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0318
• LogD (pH = 7.4): 2.0318
• Log P: 2.0318
• Molar Refractivity: 33.2749 cm^3
• Polarizability: 18.004744 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T774115

An organotin compound of type MenSnCl3-n(CH2)mMe (n = 0-3, m = 0-7). The substituent effects of the SnMe3, SnMe2Cl, SnMeCl2, and SnCl3 groups on the C chemical shifts in the alkyl group were determined; SnMe3 causes a small upfield shift on the directly b

REFERENCES

• Mitchell, T.N., et al.: Org. Magnetic Resonance, 8, 34 (1976)