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Molecule
1,3,5-Trimethyl-1H-Pyrazole-4-Sulfonyl Chloride
CAS: 59340-27-1 · C6H9ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59340-27-1
- Molecular Formula
- C6H9ClN2O2S
- Molecular Mass
- 208.67 g/mol
Identifiers
CAS Registry Number
59340-27-1
SMILES
Cc1nn(C)c(C)c1S(=O)(=O)Cl
InChI Key
QLSAMUCENQZGHN-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClN2O2S/c1-4-6(12(7,10)11)5(2)9(3)8-4/h1-3H3
Names and Synonyms
- 1,3,5-Trimethyl-1H-Pyrazole-4-Sulfonyl Chloride Synonym
- 1H-Pyrazole-4-sulfonyl chloride, 1,3,5-trimethyl- Synonym
- Pyrazole-4-sulfonyl chloride, 1,3,5-trimethyl- Synonym
- 1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride Synonym
- 1,3,5-Trimethyl-4-pyrazolesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.67 g/mol | CAS Common Chemistry |
| 209.668 g/mol | chempirical lib | |
| 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 |
| 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 | 0.96444 | RDKit |
| 0.9644 | RDKit | |
| Molar Refractivity | 45.720800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 208.007326208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 208.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClN2O2S.
