Basic information
- Standard SMILES
CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1- InChIKey
JLZMULUDSUQGSP-UHFFFAOYSA-N- Molecular formula
- C21H19NO5S
- Average molar mass
- 397.4 g/mol
Names & identifiers
- Preferred name
- (4-Cyano-2-{[2-methyl-5-(propylsulfonyl)phenyl]ethynyl}phenoxy)acetic acid
- IUPAC
- 2-[4-cyano-2-[2-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
Names & synonyms
CHEMBL1917796SCHEMBL1370204JLZMULUDSUQGSP-UHFFFAOYSA-NBDBM50356743(4-cyano-2-{[2-methyl-5-(propylsulfonyl)phenyl]ethynyl}phenoxy)acetic acid
Database identifiers
- PubChem CID
- 56595443
- ChEMBL
CHEMBL1917796
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 763
Related reactions
1 records
Compound notes
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