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Basic information
- Standard SMILES
COC(=O)C1=Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2S(=O)(=O)CC1- InChIKey
DUWBROGCRRTNTE-UHFFFAOYSA-N- Molecular formula
- C19H15F3O4S
- Average molar mass
- 396.4 g/mol
- Monoisotopic mass
- 396.06431462
Names & identifiers
- Preferred name
- Methyl 7-(4-trifluoromethylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylate
- IUPAC
- methyl 1,1-dioxo-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1lambda6-benzothiepine-4-carboxylate
Names & synonyms
methyl 7-(4-trifluoromethylphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylateSCHEMBL7969661
Database identifiers
- PubChem CID
- 21995679
Properties
Computed structural propertiesFilling in
- XLogP
- 4.1
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 685
Related reactions
4 records
Compound notes
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