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1,3,5-Trimethyl-1H-Pyrazole-4-Sulfonyl Chloride
CAS: 59340-27-1 | C6H9ClN2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59340-27-1
Molecular Formula:
C6H9ClN2O2S
Molecular Mass:
208.67 g/mol
Names and Synonyms:
1,3,5-Trimethyl-1H-Pyrazole-4-Sulfonyl Chloride
1H-Pyrazole-4-sulfonyl chloride, 1,3,5-trimethyl-
Pyrazole-4-sulfonyl chloride, 1,3,5-trimethyl-
1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride
1,3,5-Trimethyl-4-pyrazolesulfonyl chloride
Identifiers:
SMILES:
Cc1nn(C)c(C)c1S(=O)(=O)Cl
InChI:
InChI=1S/C6H9ClN2O2S/c1-4-6(12(7,10)11)5(2)9(3)8-4/h1-3H3
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 | 208.67 g/mol | CAS Common Chemistry |
| 208.007326208 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(Cl)C=1C(=NN(C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClN2O2S/c1-4-6(12(7,10)11)5(2)9(3)8-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QLSAMUCENQZGHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.96 Ų | RDKit |
| LogP | 0.96444 | RDKit |
| Molar Refractivity | 45.720800000000025 | RDKit |
