2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

C33H23F39Sn — CID 11815207

About 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane

2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane (PubChem CID 11815207) has the molecular formula C33H23F39Sn and a molecular weight of 1279.18 g/mol. Its IUPAC name is 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane.

Molecular Properties

• Compound Name: 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane
• PubChem CID: 11815207
• Molecular Formula: C33H23F39Sn
• Molecular Weight: 1279.18 g/mol
• Exact Mass: 1280.02
• IUPAC Name: 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane
• SMILES: CC(C[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C9H11.3C8H4F13.Sn/c1-8(2)9-6-4-3-5-7-9;3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h3-8H,1H2,2H3;3*1-2H2
• InChIKey: SZFFMDJXZRJDKS-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 0.00 Ų
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1279.18
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane?

The IUPAC name of 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane (CID 11815207) is 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane.

What is the SMILES notation for 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane?

The canonical SMILES for 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane is CC(C[Sn](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.

What is the InChIKey of 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane?

The InChIKey is SZFFMDJXZRJDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11.3C8H4F13.Sn/c1-8(2)9-6-4-3-5-7-9;3*1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h3-8H,1H2,2H3;3*1-2H2;.

What are the key properties of 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane?

2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane has a molecular weight of 1279.18 g/mol, XLogP of 17.63, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylpropyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)stannane is sourced from PubChem (CID 11815207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).