NSC 521542 - CAS 4724-56-5

Catalog:	BB058652
Product Name:	NSC 521542
CAS:	4724-56-5
Synonyms:	1,4-Butanediol Bis(4-methylbenzenesulfonate); 1,4-Butanediol Di-p-toluenesulfonate; 1,4-Bis(tosyloxy)butane; 1,4-Butanediol Ditosylate; 1,4-Di(4-methylphenylsulfonyloxy)butane; 1, 4- Butanediol 1,4-Bis(4-methylbenzenesulfona te)

Technical Data

IUPAC Name:	4-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
Description:	NSC 521542 is an impurity in the synthesis of Dodecanedioic Acid-13C12 (D494532), labelled Dodecanedioic Acid. NSC 521542 is also used to prepare N- p- tosyl- tetrahydropyrrole.
Molecular Weight:	398.49
Molecular Formula:	C18H22O6S2
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)OCCCCOS(=O)(=O)C2=CC=C(C=C2)C
InChI:	InChI=1S/C18H22O6S2/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3
InChI Key:	FSQYJJHVABILHQ-UHFFFAOYSA-N
Melting Point:	71 -74°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	-20°C Freezer, Under inert atmosphere
References:	Rong, G-B., et al. Youji Huaxue, 18, 478 (1998).

Complexity:	545
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	398.08578076
Formal Charge:	0
Heavy Atom Count:	26
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	398.08578076
Rotatable Bond Count:	9
Topological Polar Surface Area:	104Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6