Basic information
- Standard SMILES
COC(=O)CCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1S(=O)(=O)Cl- InChIKey
MIEHVROGKWTKGQ-UHFFFAOYSA-N- Molecular formula
- C13H11ClF6O5S
- Average molar mass
- 428.73 g/mol
- Monoisotopic mass
- 427.9919913
Names & identifiers
- Preferred name
- 2-Chlorosulfonyl-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzenepropanoic acid, methyl ester
- IUPAC
- methyl 3-[2-chlorosulfonyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propanoate
Names & synonyms
2-chlorosulfonyl-4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]benzenepropanoic acid, methyl ester
Database identifiers
- PubChem CID
- 86742003
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 598
Related reactions
2 records
Compound notes
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