Methyl 4-(4-chloro-3-oxobutyl)sulfanylbenzoate
Basic information
- CAS
67426-03-3- Standard SMILES
COC(=O)c1ccc(SCCC(=O)CCl)cc1- InChIKey
HQSLCOZBIAMRMS-UHFFFAOYSA-N- Molecular formula
- C12H13ClO3S
- Average molar mass
- 272.75 g/mol
- Monoisotopic mass
- 272.0273931
Names & identifiers
- Preferred name
- Methyl 4-(4-chloro-3-oxobutyl)sulfanylbenzoate
- IUPAC
- methyl 4-(4-chloro-3-oxobutyl)sulfanylbenzoate
Names & synonyms
67426-03-3methyl 4-(4-chloro-3-oxobutyl)sulfanylbenzoateNSC319979DTXSID50317731NSC-319979METHYL 4-[(4-CHLORO-3-OXOBUTYL)SULFANYL]BENZOATE
Database identifiers
- CAS
67426-03-3- PubChem CID
- 330734
- DTXSID
DTXSID50317731
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 68.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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