4-(2-Acetoxyethyl)phenol Trifluoromethanesulfonate - CAS 712223-57-9
Catalog: |
BB075539 |
Product Name: |
4-(2-Acetoxyethyl)phenol Trifluoromethanesulfonate |
CAS: |
712223-57-9 |
Synonyms: |
1,1,1-Trifluoro-methanesulfonic Acid 4-[2-(Acetyloxy)ethyl]phenyl Ester |
IUPAC Name: | 2-[4-(trifluoromethylsulfonyloxy)phenyl]ethyl acetate |
Description: | A reactant used in the preparation of the immunosuppressive agent FTY720 (F805000). |
Molecular Weight: | 312.26 |
Molecular Formula: | C11H11F3O5S |
Canonical SMILES: | CC(=O)OCCC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F |
InChI: | InChI=1S/C11H11F3O5S/c1-8(15)18-7-6-9-2-4-10(5-3-9)19-20(16,17)11(12,13)14/h2-5H,6-7H2,1H3 |
InChI Key: | KQWGBWPGLDKICK-UHFFFAOYSA-N |
Solubility: | Chloroform, Ethyl Acetate |
Appearance: | Pale Orange Solid |
Storage: | -20°C |
References: | Seidel, G. et al. J. Org. Chem., 69, 3950 (2004). |
Complexity: | 418 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 312.02792911 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 312.02792911 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 78Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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