2-bromo-2-triphenylstannylacetic acid

C20H17BrO2Sn — CID 88694494

IUPAC2-bromo-2-triphenylstannylacetic acid
SMILESO=C(O)C(Br)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/3C6H5.C2H2BrO2.Sn/c3*1-2-4-6-5-3-1;3-1-2(4)5;/h3*1-5H;1H,(H,4,5);
InChIKeyBJNFZPIDABVZSM-UHFFFAOYSA-N
MW487.97 g/mol
LogP2.54
Rot. Bonds5

About 2-bromo-2-triphenylstannylacetic acid

2-bromo-2-triphenylstannylacetic acid (PubChem CID 88694494) has the molecular formula C20H17BrO2Sn and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-bromo-2-triphenylstannylacetic acid.

Molecular Properties

Compound Name2-bromo-2-triphenylstannylacetic acid
PubChem CID88694494
Molecular FormulaC20H17BrO2Sn
Molecular Weight487.97 g/mol
Exact Mass487.94
IUPAC Name2-bromo-2-triphenylstannylacetic acid
SMILESO=C(O)C(Br)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/3C6H5.C2H2BrO2.Sn/c3*1-2-4-6-5-3-1;3-1-2(4)5;/h3*1-5H;1H,(H,4,5);
InChIKeyBJNFZPIDABVZSM-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-2-triphenylstannylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-triphenylstannylacetic acid?
The IUPAC name of 2-bromo-2-triphenylstannylacetic acid (CID 88694494) is 2-bromo-2-triphenylstannylacetic acid.
What is the SMILES notation for 2-bromo-2-triphenylstannylacetic acid?
The canonical SMILES for 2-bromo-2-triphenylstannylacetic acid is O=C(O)C(Br)[Sn](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-bromo-2-triphenylstannylacetic acid?
The InChIKey is BJNFZPIDABVZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H5.C2H2BrO2.Sn/c3*1-2-4-6-5-3-1;3-1-2(4)5;/h3*1-5H;1H,(H,4,5);.
What are the key properties of 2-bromo-2-triphenylstannylacetic acid?
2-bromo-2-triphenylstannylacetic acid has a molecular weight of 487.97 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-triphenylstannylacetic acid is sourced from PubChem (CID 88694494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).