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Basic information
- Standard SMILES
O=C(O)CCS(=O)(=O)CCOCCc1ccccc1- InChIKey
IMZXYZFJFFUPJX-UHFFFAOYSA-N- Molecular formula
- C13H18O5S
- Average molar mass
- 286.35 g/mol
- Monoisotopic mass
- 286.08749484
Names & identifiers
- Preferred name
- 3-[2-[2-Phenylethoxy]ethylsulphonyl]propanoic acid
- IUPAC
- 3-[2-(2-phenylethoxy)ethylsulfonyl]propanoic acid
Names & synonyms
SCHEMBL8532428IMZXYZFJFFUPJX-UHFFFAOYSA-N3-[2-[2-Phenylethoxy]ethylsulphonyl]propanoic acid
Database identifiers
- PubChem CID
- 19082164
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 352
Related reactions
2 records
Compound notes
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