α-Chloroethyl Phenyl Sulfoxide - CAS 26910-40-7

Catalog:	BB070193
Product Name:	α-Chloroethyl Phenyl Sulfoxide
CAS:	26910-40-7
Synonyms:	[(1-Chloroethyl)sulfinyl]-benzene; 1-Chloroethyl Phenyl Sulfoxide; [(1-Chloroethyl)sulfinyl]benzene

Technical Data

IUPAC Name:	1-chloroethylsulfinylbenzene
Description:	α-Chloroethyl Phenyl Sulfoxide is an intermediate in synthesizing 3-Deoxy-3-acetylabiraterone-3-ene (D232060), which is an impurity of Abiraterone (A108490), a steroidal cytochrome P 450 17α-hydroxylase-17,20-lyase inhibitor (CYP17), is currently undergoing phase II clinical trials as a potential drug for the treatment of androgen-dependent prostate cancer.
Molecular Weight:	188.67
Molecular Formula:	C8H9ClOS
Canonical SMILES:	CC(S(=O)C1=CC=CC=C1)Cl
InChI:	InChI=1S/C8H9ClOS/c1-7(9)11(10)8-5-3-2-4-6-8/h2-7H,1H3
InChI Key:	BBMQOZBKWBVOOF-UHFFFAOYSA-N
Solubility:	Dichloromethane, Ethyl Acetate, Methanol
Appearance:	Light Yellow Oil
References:	Denis, L., et al. Cancer, 72, 3888 (1993); Potter, G.A., et al. J. Med. Chem., 38, 2463 (1995); Denmeade, S., et al. Nat. Rev., 2, 389(2002); Scher, H., et al. J. Clin. Oncol., 23, 8253 (2005).

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.0062638
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	188.0062638
Rotatable Bond Count:	2
Topological Polar Surface Area:	36.3Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1