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

Technical Data

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:	78Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8