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212262-08-3 molecular structure
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{[(1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecan-15-yl)sulfanyl]sulfonyl}methane

ChemBase ID: 178305
Molecular Formular: C12H26O8S4
Molecular Mass: 426.59004
Monoisotopic Mass: 426.05105179
SMILES and InChIs

SMILES:
S(=O)(=O)(SCCOCCOCCOCCOCCSS(=O)(=O)C)C
Canonical SMILES:
CS(=O)(=O)SCCOCCOCCOCCOCCSS(=O)(=O)C
InChI:
InChI=1S/C12H26O8S4/c1-23(13,14)21-11-9-19-7-5-17-3-4-18-6-8-20-10-12-22-24(2,15)16/h3-12H2,1-2H3
InChIKey:
IBCDVGYSLUCRNA-UHFFFAOYSA-N

Cite this record

CBID:178305 http://www.chembase.cn/molecule-178305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecan-15-yl)sulfanyl]sulfonyl}methane
IUPAC Traditional name
[(1-methanesulfonyl-4,7,10,13-tetraoxa-1-thiapentadecan-15-yl)sulfanylsulfonyl]methane
Synonyms
Methanesulfonothioic Acid S,S'-3,6,9,12-Tetraoxatetradecane-1,14-diyl Ester
3,6,9,12-Tetraoxatetradecane-1,14-diyl-bis-methanethiosulfonate
CAS Number
212262-08-3
PubChem SID
164234215
PubChem CID
4572134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T306250 external link Add to cart
PubChem 4572134 external link
Data Source Data ID Price
TRC
T306250 external link Add to cart Please log in.
Data Source Data ID
PubChem 4572134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.99176747  LogD (pH = 7.4) -0.9917674 
Log P -0.9917674  Molar Refractivity 97.4512 cm3
Polarizability 40.436153 Å3 Polar Surface Area 105.2 Å2
Rotatable Bonds 17  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Clear Light Yellow Oil expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture 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 - T306250 external link
A sulfhydryl cross-linking reagent. Site specific drug delivery aminobenzoate methanethiosulfonate.

REFERENCES

REFERENCES

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  • • La Verne, D., et al.: J. Pharm. Sci., 65, 1692 (1976)
  • • Loo, T.W. and Clark, D.M.: J. Biol. Chem., 276, 40, 36877 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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