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1223-31-0 molecular structure
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1-nitro-4-[(4-nitrophenyl)sulfanyl]benzene

ChemBase ID: 110809
Molecular Formular: C12H8N2O4S
Molecular Mass: 276.26792
Monoisotopic Mass: 276.02047775
SMILES and InChIs

SMILES:
[O-][N+](=O)c1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKey:
ZZTJMQPRKBNGNX-UHFFFAOYSA-N

Cite this record

CBID:110809 http://www.chembase.cn/molecule-110809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-4-[(4-nitrophenyl)sulfanyl]benzene
IUPAC Traditional name
benzene, 1,1'-thiobis(4-nitro-
Synonyms
bis(p-NITROPHENYL)SULFIDE
1-nitro-4-[(4-nitrophenyl)thio]benzene
CAS Number
1223-31-0
MDL Number
MFCD00039745
PubChem SID
162096022
PubChem CID
14655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0419636  LogD (pH = 7.4) 4.0419636 
Log P 4.0419636  Molar Refractivity 73.3915 cm3
Polarizability 26.728426 Å3 Polar Surface Area 91.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178 - 188°C expand Show data source
Hydrophobicity(logP)
4.128 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05216431 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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