[dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate

C22H26F2O4Sn — CID 16683187

IUPAC[dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate
SMILESCCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1)OC(=O)c1cccc(F)c1
InChIInChI=1S/2C7H5FO2.2C4H9.Sn/c2*8-6-3-1-2-5(4-6)7(9)10;2*1-3-4-2;/h2*1-4H,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJKWNSHGDTKYHAP-UHFFFAOYSA-L
MW511.15 g/mol
LogP6.02
Rot. Bonds10

About [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate

[dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate (PubChem CID 16683187) has the molecular formula C22H26F2O4Sn and a molecular weight of 511.15 g/mol. Its IUPAC name is [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate
PubChem CID16683187
Molecular FormulaC22H26F2O4Sn
Molecular Weight511.15 g/mol
Exact Mass512.08
IUPAC Name[dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate
SMILESCCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1)OC(=O)c1cccc(F)c1
InChIInChI=1S/2C7H5FO2.2C4H9.Sn/c2*8-6-3-1-2-5(4-6)7(9)10;2*1-3-4-2;/h2*1-4H,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJKWNSHGDTKYHAP-UHFFFAOYSA-L
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.15
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate?
The IUPAC name of [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate (CID 16683187) is [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate.
What is the SMILES notation for [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate?
The canonical SMILES for [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate is CCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1)OC(=O)c1cccc(F)c1.
What is the InChIKey of [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate?
The InChIKey is JKWNSHGDTKYHAP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5FO2.2C4H9.Sn/c2*8-6-3-1-2-5(4-6)7(9)10;2*1-3-4-2;/h2*1-4H,(H,9,10);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate?
[dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate has a molecular weight of 511.15 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dibutyl-(3-fluorobenzoyl)oxystannyl] 3-fluorobenzoate is sourced from PubChem (CID 16683187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).