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145626-93-3 molecular structure
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2-(2-{2-[2-(methanesulfonyloxy)ethoxy]ethoxy}ethoxy)ethyl methanesulfonate

ChemBase ID: 162345
Molecular Formular: C10H22O9S2
Molecular Mass: 350.40628
Monoisotopic Mass: 350.07052428
SMILES and InChIs

SMILES:
O(CCOCCOCCOCCOS(=O)(=O)C)S(=O)(=O)C
Canonical SMILES:
CS(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)C
InChI:
InChI=1S/C10H22O9S2/c1-20(11,12)18-9-7-16-5-3-15-4-6-17-8-10-19-21(2,13)14/h3-10H2,1-2H3
InChIKey:
GKMDADHKHXRPPF-UHFFFAOYSA-N

Cite this record

CBID:162345 http://www.chembase.cn/molecule-162345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{2-[2-(methanesulfonyloxy)ethoxy]ethoxy}ethoxy)ethyl methanesulfonate
IUPAC Traditional name
2-(2-{2-[2-(methanesulfonyloxy)ethoxy]ethoxy}ethoxy)ethyl methanesulfonate
Synonyms
5,5-Dioxide 1,2,5-Trithiepane
BMS Disulfide,
Bis(2-mercaptoethyl) Sulfone Disulfide
CAS Number
145626-93-3
PubChem SID
162256480
PubChem CID
3637875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B482530 external link Add to cart
PubChem 3637875 external link
Data Source Data ID Price
TRC
B482530 external link Add to cart Please log in.
Data Source Data ID
PubChem 3637875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4772772  LogD (pH = 7.4) -1.4772772 
Log P -1.4772772  Molar Refractivity 73.1891 cm3
Polarizability 31.319101 Å3 Polar Surface Area 114.43 Å2
Rotatable Bonds 14  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
137-139°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B482530 external link
A useful reagent for the reduction of disulfides in aquous solutions. A superior substitute for DTT.

REFERENCES

REFERENCES

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  • • Lamoureux, G.V., et al.: J. Org. Chem., 58, 633 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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