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Molecule
1,1′-Sulfonyldiimidazole
CAS: 7189-69-7 · C6H6N4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7189-69-7
- Molecular Formula
- C6H6N4O2S
- Molecular Mass
- 198.21 g/mol
Identifiers
CAS Registry Number
7189-69-7
SMILES
O=S(=O)(n1ccnc1)n1ccnc1
InChI Key
ZLKNPIVTWNMMMH-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O2S/c11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h1-6H
Names and Synonyms
- 1,1′-Sulfonyldiimidazole Synonym
- 1H-Imidazole, 1,1′-sulfonylbis- Synonym
- Imidazole, 1,1′-sulfonyldi- Synonym
- 1,1′-Sulfonylbis[1H-imidazole] Synonym
- 1,1′-Sulfonyldiimidazole Synonym
- N,N′-Sulfuryldiimidazole Synonym
- 1-Imidazol-1-ylsulfonylimidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.21 g/mol | CAS Common Chemistry |
| 198.20700000000002 g/mol | RDKit | |
| 198.207 g/mol | RDKit | |
| 200.216 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1C=NC=C1)N2C=NC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N4O2S/c11-13(12,9-3-1-7-5-9)10-4-2-8-6-10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLKNPIVTWNMMMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.1-140.6 °C | CAS Common Chemistry |
| Name | 1,1′-Sulfonyldiimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.78 Ų | RDKit |
| LogP | -0.2792000000000001 | RDKit |
| -0.2792 | RDKit | |
| -0.27 | chempirical lib | |
| Molar Refractivity | 44.169800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.021146432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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 = 198.21 g/mol. Edit any field — others recompute live.
