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Basic information
- Standard SMILES
COC(=O)Cc1ccccc1C#Cc1nc(S(C)(=O)=O)ncc1C(F)(F)F- InChIKey
SJWJMOJJTGODAC-UHFFFAOYSA-N- Molecular formula
- C17H13F3N2O4S
- Average molar mass
- 398.4 g/mol
Names & identifiers
- Preferred name
- Methyl 2-(2-((2-(methylsulfonyl)-5-(trifluoromethyl)pyrimidin-4-yl)ethynyl)phenyl)acetate
- IUPAC
- methyl 2-[2-[2-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
Names & synonyms
Methyl 2-(2-((2-(methylsulfonyl)-5-(trifluoromethyl)pyrimidin-4-yl)ethynyl)phenyl)acetate1393653-52-5SCHEMBL12478676DB-385966Methyl 2-[2-[2-(methylsulfonyl)-5-(trifluoromethyl)-4-pyrimidinyl]ethynyl]benzeneacetatemethyl 2-[2-[2-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
Database identifiers
- PubChem CID
- 68282829
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 705
Related reactions
3 records
Compound notes
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