3-Methylhexan-2-yl Methanesulfonate

Catalog:	BB058878
Product Name:	3-Methylhexan-2-yl Methanesulfonate

Technical Data

IUPAC Name:	3-methylhexan-2-yl methanesulfonate
Description:	3-Methylhexan-2-yl Methanesulfonate is an intermediate for the synthesis of 3-Methyl-2-hexanamine (M263665), which is an intermediate in the synthesis of Plumbagin-d3 (P627002). Plumbagin-d3 is labelled Plumbagin (P627000) which induces apoptosis in cancer cells. It also inhibits NADPH oxidase 4 in a time- and dose-dependent manner.
Molecular Weight:	194.29
Molecular Formula:	C8H18O3S
Canonical SMILES:	CCCC(C)C(C)OS(=O)(=O)C
InChI:	InChI=1S/C8H18O3S/c1-5-6-7(2)8(3)11-12(4,9)10/h7-8H,5-6H2,1-4H3
InChI Key:	YLLSGXYZJSUKAP-UHFFFAOYSA-N
References:	Klotz, L., et al. Molecules, 19 14902 (2014); Gupta, S., et al. Cancer Metastasis Rev., 29, 405 (2010); Schramm, A., et al. Vascul. Pharmacol., 56, 216 (2012).

Complexity:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.09766561
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	194.09766561
Rotatable Bond Count:	5
Topological Polar Surface Area:	51.8Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3