4-Allyl-2-methoxyphenyl Methanesulfonate - CAS 91971-63-0

Catalog:	BB075172
Product Name:	4-Allyl-2-methoxyphenyl Methanesulfonate
CAS:	91971-63-0
Synonyms:	4-Allyl-2-methoxyphenol Methanesulfonate; 2-Methoxy-4-(2-propen-1-yl)phenol 1-Methanesulfonate; 2-Methoxy-4-(2-propenyl)phenol Methanesulfonate

Technical Data

IUPAC Name:	(2-methoxy-4-prop-2-enylphenyl) methanesulfonate
Description:	4-Allyl-2-methoxyphenyl Methanesulfonate is an intermediate in the synthesis of Eugenol (E935640), a dental compound which shows cytotoxicity to human oral squamous cell carcinoma and oral cells. When glucosylated, this compound exhibits anti-inflammatory activity.
Molecular Weight:	242.29
Molecular Formula:	C11H14O4S
Canonical SMILES:	COC1=C(C=CC(=C1)CC=C)OS(=O)(=O)C
InChI:	InChI=1S/C11H14O4S/c1-4-5-9-6-7-10(11(8-9)14-2)15-16(3,12)13/h4,6-8H,1,5H2,2-3H3
InChI Key:	LNRYAPPBUKXOTG-UHFFFAOYSA-N
Solubility:	Chloroform, DCM, Ethyl Acetate, Methanol, THF
References:	Koh, T. et al. In Vivo, 27, 85 (2013); Zhang, P. et al. Arch. Pharm. Res., 36, 109 (2013).

Complexity:	317
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	242.0612801
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	242.0612801
Rotatable Bond Count:	5
Topological Polar Surface Area:	61Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1