tris(3-oxo-3-phenoxypropyl)stannanylium chloride

C27H27ClO6Sn — CID 23330179

IUPACtris(3-oxo-3-phenoxypropyl)stannanylium chloride
SMILESO=C(CC[Sn+](CCC(=O)Oc1ccccc1)CCC(=O)Oc1ccccc1)Oc1ccccc1.[Cl-]
InChIInChI=1S/3C9H9O2.ClH.Sn/c3*1-2-9(10)11-8-6-4-3-5-7-8;;/h3*3-7H,1-2H2;1H;/q;;;;+1/p-1
InChIKeyVQZYACOXAJEZRW-UHFFFAOYSA-M
MW601.67 g/mol
LogP2.47
Rot. Bonds12

About tris(3-oxo-3-phenoxypropyl)stannanylium chloride

tris(3-oxo-3-phenoxypropyl)stannanylium chloride (PubChem CID 23330179) has the molecular formula C27H27ClO6Sn and a molecular weight of 601.67 g/mol. Its IUPAC name is tris(3-oxo-3-phenoxypropyl)stannanylium chloride.

Molecular Properties

Compound Nametris(3-oxo-3-phenoxypropyl)stannanylium chloride
PubChem CID23330179
Molecular FormulaC27H27ClO6Sn
Molecular Weight601.67 g/mol
Exact Mass602.05
IUPAC Nametris(3-oxo-3-phenoxypropyl)stannanylium chloride
SMILESO=C(CC[Sn+](CCC(=O)Oc1ccccc1)CCC(=O)Oc1ccccc1)Oc1ccccc1.[Cl-]
InChIInChI=1S/3C9H9O2.ClH.Sn/c3*1-2-9(10)11-8-6-4-3-5-7-8;;/h3*3-7H,1-2H2;1H;/q;;;;+1/p-1
InChIKeyVQZYACOXAJEZRW-UHFFFAOYSA-M
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.67
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diphenyl nonanedioate
CID 18428919
phenyl 4-fluorobutanoate
CID 58272686
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl butanoate
CID 20354
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
CID 70464798
CID 70464798
phenyl 4-aminobutanoate
CID 54753951
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621

Frequently Asked Questions

What is the IUPAC name of tris(3-oxo-3-phenoxypropyl)stannanylium chloride?
The IUPAC name of tris(3-oxo-3-phenoxypropyl)stannanylium chloride (CID 23330179) is tris(3-oxo-3-phenoxypropyl)stannanylium chloride.
What is the SMILES notation for tris(3-oxo-3-phenoxypropyl)stannanylium chloride?
The canonical SMILES for tris(3-oxo-3-phenoxypropyl)stannanylium chloride is O=C(CC[Sn+](CCC(=O)Oc1ccccc1)CCC(=O)Oc1ccccc1)Oc1ccccc1.[Cl-].
What is the InChIKey of tris(3-oxo-3-phenoxypropyl)stannanylium chloride?
The InChIKey is VQZYACOXAJEZRW-UHFFFAOYSA-M. The full InChI is InChI=1S/3C9H9O2.ClH.Sn/c3*1-2-9(10)11-8-6-4-3-5-7-8;;/h3*3-7H,1-2H2;1H;/q;;;;+1/p-1.
What are the key properties of tris(3-oxo-3-phenoxypropyl)stannanylium chloride?
tris(3-oxo-3-phenoxypropyl)stannanylium chloride has a molecular weight of 601.67 g/mol, XLogP of 2.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-oxo-3-phenoxypropyl)stannanylium chloride is sourced from PubChem (CID 23330179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).