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Molecule
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
Identifiers
CAS Registry Number
1228-53-1
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChI Key
AKAXCFAQCKRJOT-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-Sulfonylbis[3-Nitrobenzene] Synonym
- Benzene, 1,1′-sulfonylbis[3-nitro- Synonym
- Sulfone, bis(m-nitrophenyl) Synonym
- 1,1′-Sulfonylbis[3-nitrobenzene] Synonym
- Bis(3-nitrophenyl) sulfone Synonym
- Bis(m-nitrophenyl) sulfone Synonym
- 3,3′-Dinitrodiphenyl sulfone Synonym
- NSC 20608 Synonym
- 1-Nitro-3-(3-nitrophenyl)sulfonylbenzene Synonym
- 3,3′-Sulfonylbis(nitrobenzene) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.27 g/mol | CAS Common Chemistry |
| 308.271 g/mol | RDKit | |
| 308.264 g/mol | chempirical lib | |
| 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 |
| 120.42 Ų | RDKit | |
| LogP | 2.3358000000000008 | RDKit |
| 2.3358 | RDKit | |
| Molar Refractivity | 71.64460000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 308.010306976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 308.27 g/mol. Edit any field — others recompute live.
