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Molecule
Comins' Reagent
CAS: 145100-51-2 · C7H3ClF6N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 145100-51-2
- Molecular Formula
- C7H3ClF6N2O4S2
- Molecular Mass
- 392.69 g/mol
Identifiers
CAS Registry Number
145100-51-2
SMILES
O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChI Key
TUFGVZMNGTYAQD-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF6N2O4S2/c8-4-1-2-5(15-3-4)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h1-3H
Names and Synonyms
- Comins' Reagent Common Name
- N,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridinamine Synonym
- Methanesulfonamide, N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]- Synonym
- N-(5-Chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide Synonym
- 2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine Synonym
- N-(5-Chloro-2-pyridyl)triflimide Synonym
- Comins' reagent Synonym
- NSC 683533 Synonym
- N-(5-Chloropyridin-2-yl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide Synonym
- N,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridylamine Synonym
- N-(5-Chloro-2-pyridyl)-N-(trifluoromethanesulfonyl)trifluoromethanesulfonamide Synonym
- 2-[N,N-Bis(trifluoromethanesulfonyl)amino]-5-chloropyridine Synonym
- 1-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine Synonym
- 2-[N,N-Bis(Trifluoromethylsulphonyl)amino]-5-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.69 g/mol | CAS Common Chemistry |
| 392.686 g/mol | RDKit | |
| 392.669 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Comins%27_reagent | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(N(C1=NC=C(Cl)C=C1)S(=O)(=O)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF6N2O4S2/c8-4-1-2-5(15-3-4)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=TUFGVZMNGTYAQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(5-Chloro-2-pyridyl)triflimide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.41 Ų | RDKit |
| LogP | 2.2405999999999997 | RDKit |
| 2.2406 | RDKit | |
| Molar Refractivity | 61.675599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 391.91269557600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
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MW = 392.69 g/mol. Edit any field — others recompute live.
