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Basic information
- Standard SMILES
O=C(O)C1=Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2S(=O)(=O)CC1- InChIKey
RRBXUWATZBHNMN-UHFFFAOYSA-N- Molecular formula
- C18H13F3O5S
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.04357917
Names & identifiers
- Preferred name
- 7-(4-Trifluoromethoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acid
- IUPAC
- 1,1-dioxo-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1lambda6-benzothiepine-4-carboxylic acid
Names & synonyms
7-(4-trifluoromethoxyphenyl)-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxylic acidSCHEMBL7929538
Database identifiers
- PubChem CID
- 21995690
Properties
Computed structural propertiesFilling in
- XLogP
- 4
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 687
Related reactions
2 records
Compound notes
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