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1,1′-Sulfonylbis[3-Nitrobenzene]
CAS: 1228-53-1 | C12H8N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1228-53-1
Molecular Formula:
C12H8N2O6S
Molecular Mass:
308.27 g/mol
Names and Synonyms:
1,1′-Sulfonylbis[3-Nitrobenzene]
Benzene, 1,1′-sulfonylbis[3-nitro-
Sulfone, bis(m-nitrophenyl)
1,1′-Sulfonylbis[3-nitrobenzene]
Bis(3-nitrophenyl) sulfone
Bis(m-nitrophenyl) sulfone
3,3′-Dinitrodiphenyl sulfone
NSC 20608
1-Nitro-3-(3-nitrophenyl)sulfonylbenzene
3,3′-Sulfonylbis(nitrobenzene)
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChI:
InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H
Key Properties
Boiling Point
200-201 °C
CAS Common Chemistry
Melting Point
197 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.27 g/mol | CAS Common Chemistry |
| 308.271 g/mol | RDKit | |
| 308.010306976 g/mol | RDKit | |
| Boiling Point | 200-201 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)S(=O)(=O)C=2C=CC=C(C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=AKAXCFAQCKRJOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197 °C | CAS Common Chemistry |
| Name | 1,1′-Sulfonylbis[3-nitrobenzene] | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.42000000000002 Ų | RDKit |
| LogP | 2.3358000000000008 | RDKit |
| Molar Refractivity | 71.64460000000003 | RDKit |
