Basic information
- Standard SMILES
COC(=O)C1(CSc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1- InChIKey
ROOHXSPQILDHSW-UHFFFAOYSA-N- Molecular formula
- C20H21ClO4S
- Average molar mass
- 392.9 g/mol
Names & identifiers
- Preferred name
- 4-[4-(4-Chlorophenoxy)phenylthiomethyl]-tetrahydropyran-4-carboxylic acid methyl ester
- IUPAC
- methyl 4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]oxane-4-carboxylate
Names & synonyms
SCHEMBL7308927ROOHXSPQILDHSW-UHFFFAOYSA-N4-[4-(4-chlorophenoxy)phenylthiomethyl]-tetrahydropyran-4-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 70051520
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 70.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 439
Related reactions
1 records
Compound notes
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