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63228-70-6 molecular structure
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2-nitro-N-(3-nitrophenyl)benzene-1-sulfonamide

ChemBase ID: 301371
Molecular Formular: C12H9N3O6S
Molecular Mass: 323.28136
Monoisotopic Mass: 323.02120602
SMILES and InChIs

SMILES:
c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc1cccc(c1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C12H9N3O6S/c16-14(17)10-5-3-4-9(8-10)13-22(20,21)12-7-2-1-6-11(12)15(18)19/h1-8,13H
InChIKey:
NJRYOYUOLUFJPO-UHFFFAOYSA-N

Cite this record

CBID:301371 http://www.chembase.cn/molecule-301371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro-N-(3-nitrophenyl)benzene-1-sulfonamide
IUPAC Traditional name
2-nitro-N-(3-nitrophenyl)benzenesulfonamide
Synonyms
2-Nitro-N-(3-nitrophenyl)benzenesulfonamide
CAS Number
63228-70-6
MDL Number
MFCD00401913

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3175025  H Acceptors
H Donor LogD (pH = 5.5) 2.2868154 
LogD (pH = 7.4) 1.6002619  Log P 2.3408794 
Molar Refractivity 77.5396 cm3 Polarizability 29.112694 Å3
Polar Surface Area 137.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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