(4-(Chloromethyl)phenyl)methanesulfonyl Chloride - CAS 1314928-78-3

Catalog:	BB062407
Product Name:	(4-(Chloromethyl)phenyl)methanesulfonyl Chloride
CAS:	1314928-78-3
Synonyms:	4-(Chloromethyl)benzenemethanesulfonyl Chloride

Technical Data

IUPAC Name:	[4-(chloromethyl)phenyl]methanesulfonyl chloride
Description:	(4-(Chloromethyl)phenyl)methanesulfonyl Chloride is an analogue of 4-Hydroxybenzenemethanesulfonyl Chloride (H829965), a derivative of 4-Hydroxybenzyl Alcohol (H828995), a reagent in the synthesis in a conjugate of calicheamicin used in the treatment of acute myeloid leukemia. Participates in the oxidation of phenols catalyzed by polyphenol oxidase. Also used in the preparation of antimalarial agents.
Molecular Weight:	239.12
Molecular Formula:	C8H8Cl2O2S
Canonical SMILES:	C1=CC(=CC=C1CS(=O)(=O)Cl)CCl
InChI:	InChI=1S/C8H8Cl2O2S/c9-5-7-1-3-8(4-2-7)6-13(10,11)12/h1-4H,5-6H2
InChI Key:	VKGLDAOOMOUKIY-UHFFFAOYSA-N
References:	Hamann, P. et al. Bioconj. Chem., 13, 47 (2002); Kazandjian, R. et al. J. Am. Chem. Soc., 107, 5448 (1995); Caldarelli, S. et al. J. Med. Chem., 56, 496 (2013).

Complexity:	237
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	237.9622061
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	237.9622061
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3