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1,1,1-Trifluoro-N-(Phenylmethyl)Methanesulfonamide
CAS: 36457-58-6 | C8H8F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36457-58-6
Molecular Formula:
C8H8F3NO2S
Molecular Mass:
239.22 g/mol
Names and Synonyms:
1,1,1-Trifluoro-N-(Phenylmethyl)Methanesulfonamide
Methanesulfonamide, 1,1,1-trifluoro-N-(phenylmethyl)-
1,1,1-Trifluoro-N-(phenylmethyl)methanesulfonamide
N-Benzyl-1,1,1-trifluoromethanesulfonamide
N-Benzyltrifluoromethanesulfonamide
N-Benzyltriflamide
Identifiers:
SMILES:
O=S(=O)(NCc1ccccc1)C(F)(F)F
InChI:
InChI=1S/C8H8F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h1-5,12H,6H2
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 | 239.22 g/mol | CAS Common Chemistry |
| 239.218 g/mol | RDKit | |
| 239.022784156 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NCC=1C=CC=CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h1-5,12H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IJHVVEQTOXFGCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-N-(phenylmethyl)methanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.6258000000000001 | RDKit |
| Molar Refractivity | 48.25650000000001 | RDKit |
