3-Benzylsulfanyl-benzoic acid benzyl ester
Basic information
- CAS
883805-35-4- Standard SMILES
O=C(OCc1ccccc1)c1cccc(SCc2ccccc2)c1- InChIKey
YVQKVODNNKNSLI-UHFFFAOYSA-N- Molecular formula
- C21H18O2S
- Average molar mass
- 334.4 g/mol
- Monoisotopic mass
- 334.10275099
Names & identifiers
- Preferred name
- 3-Benzylsulfanyl-benzoic acid benzyl ester
- IUPAC
- benzyl 3-benzylsulfanylbenzoate
Names & synonyms
AKOS0243261933-BENZYLSULFANYL-BENZOIC ACID BENZYL ESTER
Database identifiers
- CAS
883805-35-4- PubChem CID
- 4674191
- EC Number
- 158-664-3
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 372
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Compound notes
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