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Molecule
3-Pyridinesulfonyl Chloride
CAS: 16133-25-8 · C5H4ClNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16133-25-8
- Molecular Formula
- C5H4ClNO2S
- Molecular Mass
- 177.61 g/mol
Identifiers
CAS Registry Number
16133-25-8
SMILES
O=S(=O)(Cl)c1cccnc1
InChI Key
CDRNYKLYADJTMN-UHFFFAOYSA-N
InChI
InChI=1S/C5H4ClNO2S/c6-10(8,9)5-2-1-3-7-4-5/h1-4H
Names and Synonyms
- 3-Pyridinesulfonyl Chloride Synonym
- 3-Pyridinesulfonyl chloride Synonym
- m-Pyridinesulfonyl chloride Synonym
- 3-Pyridylsulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.61 g/mol | CAS Common Chemistry |
| 177.61200000000002 g/mol | RDKit | |
| 177.612 g/mol | RDKit | |
| 177.602 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4ClNO2S/c6-10(8,9)5-2-1-3-7-4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=CDRNYKLYADJTMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyridinesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.03 Ų | RDKit |
| LogP | 1.0091 | RDKit |
| Molar Refractivity | 37.27580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 176.965127048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 177.61 g/mol. Edit any field — others recompute live.
