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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
Names and Synonyms:
Comins' Reagent
N,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridinamine
Methanesulfonamide, N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]-
N-(5-Chloro-2-pyridinyl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
2-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine
N-(5-Chloro-2-pyridyl)triflimide
Comins' reagent
NSC 683533
N-(5-Chloropyridin-2-yl)-1,1,1-trifluoro-N-[(trifluoromethyl)sulfonyl]methanesulfonamide
N,N-Bis(trifluoromethylsulfonyl)-5-chloro-2-pyridylamine
N-(5-Chloro-2-pyridyl)-N-(trifluoromethanesulfonyl)trifluoromethanesulfonamide
2-[N,N-Bis(trifluoromethanesulfonyl)amino]-5-chloropyridine
1-[N,N-Bis(trifluoromethylsulfonyl)amino]-5-chloropyridine
2-[N,N-Bis(Trifluoromethylsulphonyl)amino]-5-chloropyridine
Identifiers:
SMILES:
O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F
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
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 | 392.69 g/mol | CAS Common Chemistry |
| 392.686 g/mol | RDKit | |
| 391.91269557600003 g/mol | RDKit | |
| 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 |
| Comins' reagent | 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 |
| Molar Refractivity | 61.675599999999996 | RDKit |
