Basic information
- CAS
52779-89-2- Standard SMILES
CC(C(=O)O)c1cccc(C(=O)c2cccs2)c1- InChIKey
OKKUZOASBYWBPX-UHFFFAOYSA-N- Molecular formula
- C14H12O3S
- Average molar mass
- 260.31 g/mol
- Monoisotopic mass
- 260.05071541
Names & identifiers
- Preferred name
- Benzeneacetic acid, alpha-methyl-3-(2-thienylcarbonyl)-
- IUPAC
- 2-[3-(thiophene-2-carbonyl)phenyl]propanoic acid
Names & synonyms
alpha-Methyl-3-(2-thienylcarbonyl)benzeneacetic acid52779-89-2Benzeneacetic acid, alpha-methyl-3-(2-thienylcarbonyl)-RefChem:3242922-[3-(thiophene-2-carbonyl)phenyl]propanoic acid2-(3-(Thiophene-2-carbonyl)phenyl)propanoic acidCHEMBL242641SCHEMBL1818308DTXSID50967235
Database identifiers
- CAS
52779-89-2- PubChem CID
- 3040656
- DTXSID
DTXSID50967235- ChEMBL
CHEMBL242641
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 329
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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