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37398-25-7 molecular structure
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1-(benzyloxy)-2-{[2-(benzyloxy)-5-nitrophenyl]disulfanyl}-4-nitrobenzene

ChemBase ID: 162183
Molecular Formular: C26H20N2O6S2
Molecular Mass: 520.5768
Monoisotopic Mass: 520.07627837
SMILES and InChIs

SMILES:
c1cc(c(cc1[N+](=O)[O-])SSc1cc(ccc1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
Canonical SMILES:
[O-][N+](=O)c1ccc(c(c1)SSc1cc(ccc1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
InChI:
InChI=1S/C26H20N2O6S2/c29-27(30)21-11-13-23(33-17-19-7-3-1-4-8-19)25(15-21)35-36-26-16-22(28(31)32)12-14-24(26)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKey:
HZHDOIRJIMRIDT-UHFFFAOYSA-N

Cite this record

CBID:162183 http://www.chembase.cn/molecule-162183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzyloxy)-2-{[2-(benzyloxy)-5-nitrophenyl]disulfanyl}-4-nitrobenzene
IUPAC Traditional name
1-(benzyloxy)-2-{[2-(benzyloxy)-5-nitrophenyl]disulfanyl}-4-nitrobenzene
Synonyms
Bis[5-nitro-2-(phenylmethoxy)phenyl] Disulfide
Bis(2-benzyloxy-3-nitrophenyl)disulfide
CAS Number
37398-25-7
PubChem SID
162256318
PubChem CID
4985783

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B410950 external link Add to cart
PubChem 4985783 external link
Data Source Data ID Price
TRC
B410950 external link Add to cart Please log in.
Data Source Data ID
PubChem 4985783 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.587317  LogD (pH = 7.4) 7.587317 
Log P 7.587317  Molar Refractivity 139.2612 cm3
Polarizability 53.982246 Å3 Polar Surface Area 110.1 Å2
Rotatable Bonds 11  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
Apperance
Brown Solid expand Show data source
Melting Point
177.5-179.5°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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