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7559-47-9 molecular structure
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1-(methanesulfonylsulfanyl)hexadecane

ChemBase ID: 169912
Molecular Formular: C17H36O2S2
Molecular Mass: 336.59654
Monoisotopic Mass: 336.21567239
SMILES and InChIs

SMILES:
S(=O)(=O)(SCCCCCCCCCCCCCCCC)C
Canonical SMILES:
CCCCCCCCCCCCCCCCSS(=O)(=O)C
InChI:
InChI=1S/C17H36O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(2,18)19/h3-17H2,1-2H3
InChIKey:
GIJWOCGDZZKJAD-UHFFFAOYSA-N

Cite this record

CBID:169912 http://www.chembase.cn/molecule-169912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(methanesulfonylsulfanyl)hexadecane
IUPAC Traditional name
1-(methanesulfonylsulfanyl)hexadecane
Synonyms
Thio-methanesulfonic Acid S-Hexadecyl Ester
NSC 124764
Methanesulfonothioic Acid S-Hexadecyl Ester
Hexadecyl Methanethiosulfonate
CAS Number
7559-47-9
PubChem SID
162264044
PubChem CID
97458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H293825 external link Add to cart
PubChem 97458 external link
Data Source Data ID Price
TRC
H293825 external link Add to cart Please log in.
Data Source Data ID
PubChem 97458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.5712543  LogD (pH = 7.4) 6.5712543 
Log P 6.5712543  Molar Refractivity 96.5983 cm3
Polarizability 39.347855 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
61-63°C expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Water Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H293825 external link
Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.

REFERENCES

REFERENCES

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  • • Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
  • • Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
  • • Yang, N. et al.: Neuron, 16, 113 (1993)
  • • Kuner, T. et al.: Neuron, 17, 343 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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