p-O-t-Boc-benzylmethanethiosulfonate - CAS 887353-41-5
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 |
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: | 130Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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