Sodium 6-chloro-7-(4-(4-(trifluoromethylthio)phenethylcarbamoyl)phenoxy)chroman-4-carboxylate
Basic information
- Standard SMILES
O=C(NCCc1ccc(SC(F)(F)F)cc1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)O)CCO3)cc1- InChIKey
FFDKYWACECVPDV-UHFFFAOYSA-N- Molecular formula
- C26H21ClF3NO5S
- Average molar mass
- 552 g/mol
- Monoisotopic mass
- 551.0781061
Names & identifiers
- Preferred name
- Sodium 6-chloro-7-(4-(4-(trifluoromethylthio)phenethylcarbamoyl)phenoxy)chroman-4-carboxylate
- IUPAC
- 6-chloro-7-[4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
Names & synonyms
sodium 6-chloro-7-(4-(4-(trifluoromethylthio)phenethylcarbamoyl)phenoxy)chroman-4-carboxylateSCHEMBL1570561CHEMBL5906414BDBM233004US9556139, 1476-chloro-7-(4-(4-(trifluoromethylthio) phenethylcarbamoyl)phenoxy)chroman-4-carboxylic acid
Database identifiers
- PubChem CID
- 44598936
- ChEMBL
CHEMBL5906414
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 774
Related reactions
7 records
Compound notes
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