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Molecule
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
Identifiers
CAS Registry Number
85342-62-7
SMILES
O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChI Key
LWHOMMCIJIJIGV-UHFFFAOYSA-N
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
Names and Synonyms
- N-Hydroxynaphthalimide Triflate Common Name
- Methanesulfonic acid, 1,1,1-trifluoro-, 1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl ester Synonym
- 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-[[(trifluoromethyl)sulfonyl]oxy]- Synonym
- NAI 105 Synonym
- N-(Trifluoromethylsulfonyloxy)-1,8-naphthalimide Synonym
- N-Hydroxynaphthalimide triflate Synonym
- N-Hydroxynaphthalimide trifluoromethanesulfonate Synonym
- Adeka Optomer SP 082 Synonym
- SP 082 Synonym
- (1,3-Dioxobenzo[de]isoquinolin-2-yl) trifluoromethanesulfonate Synonym
- NIT PAG Synonym
- N-[(Trifluoromethylsulfonyl)oxy]-1H-benz[de]isoquinoline-1,3(2H)-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.25 g/mol | CAS Common Chemistry |
| 345.254 g/mol | RDKit | |
| 345.247 g/mol | chempirical lib | |
| 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 |
| 2.217 | RDKit | |
| Molar Refractivity | 70.5078 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 344.991877952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 345.25 g/mol. Edit any field — others recompute live.
