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Molecule
5-(Trifluoromethyl)-2-Pyridinesulfonyl Chloride
CAS: 174485-72-4 · C6H3ClF3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 174485-72-4
- Molecular Formula
- C6H3ClF3NO2S
- Molecular Mass
- 245.61 g/mol
Identifiers
CAS Registry Number
174485-72-4
SMILES
O=S(=O)(Cl)c1ccc(C(F)(F)F)cn1
InChI Key
MRIFFPWOMKLYKZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClF3NO2S/c7-14(12,13)5-2-1-4(3-11-5)6(8,9)10/h1-3H
Names and Synonyms
- 5-(Trifluoromethyl)-2-Pyridinesulfonyl Chloride Synonym
- 2-Pyridinesulfonyl chloride, 5-(trifluoromethyl)- Synonym
- 5-(Trifluoromethyl)-2-pyridinesulfonyl chloride Synonym
- 5-(Trifluoromethyl)pyridine-2-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.61 g/mol | CAS Common Chemistry |
| 245.60899999999998 g/mol | RDKit | |
| 245.609 g/mol | RDKit | |
| 245.599 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=NC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClF3NO2S/c7-14(12,13)5-2-1-4(3-11-5)6(8,9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=MRIFFPWOMKLYKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Trifluoromethyl)-2-pyridinesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.0279 | RDKit |
| Molar Refractivity | 42.277800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 244.952511676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 245.61 g/mol. Edit any field — others recompute live.
