Isopentenyl Tosylate - CAS 781-03-3

Catalog:	BB060614
Product Name:	Isopentenyl Tosylate
CAS:	781-03-3
Synonyms:	3-Methyl-3-buten-1-ol tosylate; 3-Methyl-3-butenyl p-toluenesulfonate; 3-Methyl-3-butenyl tosylate; 3-Methylbut-3-en-1-yl tosylate; 3-Methyl-3-buten-1-ol p-Toluenesulfonate; 3-Methyl-3-buten-1-ol 4-Methylbenzenesulfonate

Technical Data

IUPAC Name:	3-methylbut-3-enyl 4-methylbenzenesulfonate
Description:	Isopentenyl Tosylate is an intermediate in the synthesis of Isopentenyl Pyrophosphate Triammonium Salt (I821850) which is used for the preparation of antitumor agents phosphohalohydrins.
Molecular Weight:	240.32
Molecular Formula:	C12H16O3S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)OCCC(=C)C
InChI:	InChI=1S/C12H16O3S/c1-10(2)8-9-15-16(13,14)12-6-4-11(3)5-7-12/h4-7H,1,8-9H2,2-3H3
InChI Key:	KKRCXGGGEPQALO-UHFFFAOYSA-N
Solubility:	Chloroform, DCM, Ethyl Acetate
Appearance:	Yellow Liquid
References:	Tanaka, Y., et al. Nature, 375 155 (1995), Wesch, D., et al. Eur. J. Immunol., 27, 952 (1997),.

Complexity:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	240.08201554
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	240.08201554
Rotatable Bond Count:	5
Topological Polar Surface Area:	51.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2