(2S)-2-bromo-2-phenylacetate

C8H6BrO2- — CID 7000043

IUPAC(2S)-2-bromo-2-phenylacetate
SMILESO=C([O-])[C@@H](Br)c1ccccc1
InChIInChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/p-1/t7-/m0/s1
InChIKeyWAKFRZBXTKUFIW-ZETCQYMHSA-M
MW214.04 g/mol
LogP0.87
Rot. Bonds2

About (2S)-2-bromo-2-phenylacetate

(2S)-2-bromo-2-phenylacetate (PubChem CID 7000043) has the molecular formula C8H6BrO2- and a molecular weight of 214.04 g/mol. Its IUPAC name is (2S)-2-bromo-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-bromo-2-phenylacetate
PubChem CID7000043
Molecular FormulaC8H6BrO2-
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name(2S)-2-bromo-2-phenylacetate
SMILESO=C([O-])[C@@H](Br)c1ccccc1
InChIInChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/p-1/t7-/m0/s1
InChIKeyWAKFRZBXTKUFIW-ZETCQYMHSA-M
XLogP0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.04
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-bromo-2-phenylacetate with MolForge

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

Launch Full Analysis

Related Compounds

chloranium 2,2-diphenylacetate
CID 162326731
2-bromo-2-phenylethaneperoxoic acid
CID 121326341
(2S)-2-bromo-1-(4-hydroxyphenyl)-2-phenylethanone
CID 129405100
2-bromo-1-(4-iodophenyl)-2-phenylethanone
CID 14067171
1-bromo-5-chloro-1-phenylpentane-2,3-dione
CID 141076072
azanium 2-phenylpropanoate
CID 146635852
potassium 2-chloro-2-phenylacetate
CID 23694408
cesium 2-phenylpropanoate
CID 23721405
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
2-bromo-2-(3,4-dichlorophenyl)acetate
CID 18951153
2-bromo-2-phenyl-N,N-di(propan-2-yl)acetamide
CID 22398871
3-oxo-2-phenylpropanoate
CID 18187381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-phenylacetate?
The IUPAC name of (2S)-2-bromo-2-phenylacetate (CID 7000043) is (2S)-2-bromo-2-phenylacetate.
What is the SMILES notation for (2S)-2-bromo-2-phenylacetate?
The canonical SMILES for (2S)-2-bromo-2-phenylacetate is O=C([O-])[C@@H](Br)c1ccccc1.
What is the InChIKey of (2S)-2-bromo-2-phenylacetate?
The InChIKey is WAKFRZBXTKUFIW-ZETCQYMHSA-M. The full InChI is InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-bromo-2-phenylacetate?
(2S)-2-bromo-2-phenylacetate has a molecular weight of 214.04 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-phenylacetate is sourced from PubChem (CID 7000043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).