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Molecule
1,2-Dimethyl-1H-Imidazole-4-Sulfonyl Chloride
CAS: 137049-02-6 · C5H7ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137049-02-6
- Molecular Formula
- C5H7ClN2O2S
- Molecular Mass
- 194.64 g/mol
Identifiers
CAS Registry Number
137049-02-6
SMILES
Cc1nc(S(=O)(=O)Cl)cn1C
InChI Key
JPAFTHVNSBWVQJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClN2O2S/c1-4-7-5(3-8(4)2)11(6,9)10/h3H,1-2H3
Names and Synonyms
- 1,2-Dimethyl-1H-Imidazole-4-Sulfonyl Chloride Systematic Name
- 1H-Imidazole-4-sulfonyl chloride, 1,2-dimethyl- Synonym
- 1,2-Dimethyl-1H-imidazole-4-sulfonyl chloride Synonym
- 1,2-Dimethylimidazole-4-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.64 g/mol | CAS Common Chemistry |
| 194.643 g/mol | RDKit | |
| 194.633 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1N=C(N(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7ClN2O2S/c1-4-7-5(3-8(4)2)11(6,9)10/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JPAFTHVNSBWVQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dimethyl-1H-imidazole-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | 0.65602 | RDKit |
| 0.656 | RDKit | |
| Molar Refractivity | 40.983800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 193.991676144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 194.64 g/mol. Edit any field — others recompute live.
