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N-Hydroxynaphthalimide Triflate
CAS: 85342-62-7 | C13H6F3NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85342-62-7
Molecular Formula:
C13H6F3NO5S
Molecular Mass:
345.25 g/mol
Names and Synonyms:
N-Hydroxynaphthalimide Triflate
Methanesulfonic acid, 1,1,1-trifluoro-, 1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl ester
1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[[(trifluoromethyl)sulfonyl]oxy]-
NAI 105
N-(Trifluoromethylsulfonyloxy)-1,8-naphthalimide
N-Hydroxynaphthalimide triflate
N-Hydroxynaphthalimide trifluoromethanesulfonate
Adeka Optomer SP 082
SP 082
(1,3-Dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate
NIT PAG
N-[(Trifluoromethylsulfonyl)oxy]-1H-benz[de]isoquinoline-1,3(2H)-dione
Identifiers:
SMILES:
O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H
Key Properties
Melting Point
217 °C
CAS Common Chemistry
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 | 345.25 g/mol | CAS Common Chemistry |
| 345.254 g/mol | RDKit | |
| 344.991877952 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C3C=CC=C(C(=O)N1OS(=O)(=O)C(F)(F)F)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C13H6F3NO5S/c14-13(15,16)23(20,21)22-17-11(18)8-5-1-3-7-4-2-6-9(10(7)8)12(17)19/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=LWHOMMCIJIJIGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | N-Hydroxynaphthalimide triflate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.75 Ų | RDKit |
| LogP | 2.2170000000000005 | RDKit |
| Molar Refractivity | 70.5078 | RDKit |
