Basic information
- CAS
64028-11-1- Standard SMILES
O=C(O)CSc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]- InChIKey
YDEMXMLEJJUZRR-UHFFFAOYSA-N- Molecular formula
- C15H9ClF3NO5S
- Average molar mass
- 407.7 g/mol
- Monoisotopic mass
- 406.9842057
Names & identifiers
- Preferred name
- ({5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl}sulfanyl)acetic acid
- IUPAC
- 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanylacetic acid
Names & synonyms
({5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl}sulfanyl)acetic acid64028-11-1SCHEMBL10922561DTXSID70515555YDEMXMLEJJUZRR-UHFFFAOYSA-N
Database identifiers
- CAS
64028-11-1- PubChem CID
- 13025762
- DTXSID
DTXSID70515555
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 518
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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