tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate

C37H43ClO2Sn — CID 16700330

IUPACtris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate
SMILESCC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)OC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/3C10H13.C7H5ClO2.Sn/c3*1-10(2,3)9-7-5-4-6-8-9;8-6-4-2-1-3-5(6)7(9)10;/h3*4-8H,1H2,2-3H3;1-4H,(H,9,10);/q;;;;+1/p-1
InChIKeyILMRHBLUWDTLJA-UHFFFAOYSA-M
MW673.91 g/mol
LogP10.38
Rot. Bonds11

About tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate

tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate (PubChem CID 16700330) has the molecular formula C37H43ClO2Sn and a molecular weight of 673.91 g/mol. Its IUPAC name is tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate.

Molecular Properties

Compound Nametris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate
PubChem CID16700330
Molecular FormulaC37H43ClO2Sn
Molecular Weight673.91 g/mol
Exact Mass674.20
IUPAC Nametris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate
SMILESCC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)OC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/3C10H13.C7H5ClO2.Sn/c3*1-10(2,3)9-7-5-4-6-8-9;8-6-4-2-1-3-5(6)7(9)10;/h3*4-8H,1H2,2-3H3;1-4H,(H,9,10);/q;;;;+1/p-1
InChIKeyILMRHBLUWDTLJA-UHFFFAOYSA-M
XLogP10.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate?
The IUPAC name of tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate (CID 16700330) is tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate.
What is the SMILES notation for tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate?
The canonical SMILES for tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate is CC(C)(C[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)OC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate?
The InChIKey is ILMRHBLUWDTLJA-UHFFFAOYSA-M. The full InChI is InChI=1S/3C10H13.C7H5ClO2.Sn/c3*1-10(2,3)9-7-5-4-6-8-9;8-6-4-2-1-3-5(6)7(9)10;/h3*4-8H,1H2,2-3H3;1-4H,(H,9,10);/q;;;;+1/p-1.
What are the key properties of tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate?
tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate has a molecular weight of 673.91 g/mol, XLogP of 10.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methyl-2-phenylpropyl)stannyl 2-chlorobenzoate is sourced from PubChem (CID 16700330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).