phenyltin(3+) tribenzoate

C27H20O6Sn — CID 162201081

IUPACphenyltin(3+) tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Sn+3]c1ccccc1
InChIInChI=1S/3C7H6O2.C6H5.Sn/c3*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h3*1-5H,(H,8,9);1-5H;/q;;;;+3/p-3
InChIKeyZROZIOUQTJWYCZ-UHFFFAOYSA-K
MW559.16 g/mol
LogP0.63
Rot. Bonds3

About phenyltin(3+) tribenzoate

phenyltin(3+) tribenzoate (PubChem CID 162201081) has the molecular formula C27H20O6Sn and a molecular weight of 559.16 g/mol. Its IUPAC name is phenyltin(3+) tribenzoate.

Molecular Properties

Compound Namephenyltin(3+) tribenzoate
PubChem CID162201081
Molecular FormulaC27H20O6Sn
Molecular Weight559.16 g/mol
Exact Mass560.03
IUPAC Namephenyltin(3+) tribenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Sn+3]c1ccccc1
InChIInChI=1S/3C7H6O2.C6H5.Sn/c3*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h3*1-5H,(H,8,9);1-5H;/q;;;;+3/p-3
InChIKeyZROZIOUQTJWYCZ-UHFFFAOYSA-K
XLogP0.63
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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benzoate tetrahydrate
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cobalt(3+) tribenzoate
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aluminum dibenzoate
CID 18679092
cadmium(2+) benzoate
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platinum(4+) tetrabenzoate
CID 173022810
azanium benzoate
CID 15830
triazanium;tribenzoate
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barium(2+) benzoate
CID 22608800

Frequently Asked Questions

What is the IUPAC name of phenyltin(3+) tribenzoate?
The IUPAC name of phenyltin(3+) tribenzoate (CID 162201081) is phenyltin(3+) tribenzoate.
What is the SMILES notation for phenyltin(3+) tribenzoate?
The canonical SMILES for phenyltin(3+) tribenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Sn+3]c1ccccc1.
What is the InChIKey of phenyltin(3+) tribenzoate?
The InChIKey is ZROZIOUQTJWYCZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O2.C6H5.Sn/c3*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;/h3*1-5H,(H,8,9);1-5H;/q;;;;+3/p-3.
What are the key properties of phenyltin(3+) tribenzoate?
phenyltin(3+) tribenzoate has a molecular weight of 559.16 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyltin(3+) tribenzoate is sourced from PubChem (CID 162201081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).