p-O-t-Boc-benzylmethanethiosulfonate - CAS 887353-41-5

Name: p-O-t-Boc-benzylmethanethiosulfonate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB072475
Product Name:	p-O-t-Boc-benzylmethanethiosulfonate
CAS:	887353-41-5
Synonyms:	Methanesulfonothioic Acid S-[[4-[[[[(1,1-Dimethylethoxy)carbonyl]oxy]carbonyl]oxy]phenyl]methyl] Ester

Technical Data

IUPAC Name:	tert-butyl [4-(methylsulfonylsulfanylmethyl)phenoxy]carbonyl carbonate
Description:	p-O-t-Boc-benzylmethanethiosulfonate (cas# 887353-41-5) is a compound useful in organic synthesis.
Molecular Weight:	362.42
Molecular Formula:	C14H18O7S2
Canonical SMILES:	CC(C)(C)OC(=O)OC(=O)OC1=CC=C(C=C1)CSS(=O)(=O)C
InChI:	InChI=1S/C14H18O7S2/c1-14(2,3)21-13(16)20-12(15)19-11-7-5-10(6-8-11)9-22-23(4,17)18/h5-8H,9H2,1-4H3
InChI Key:	UXATZDNKAGFYCH-UHFFFAOYSA-N
Melting Point:	93-95°C
Solubility:	Acetone, Chloroform, Ethyl Acetate
Appearance:	White Powder

Complexity:	508
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	362.04939526
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	8
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	362.04939526
Rotatable Bond Count:	9
Topological Polar Surface Area:	130Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9