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Molecule
1,1,1-Trifluoro-N-(Phenylmethyl)Methanesulfonamide
CAS: 36457-58-6 · C8H8F3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36457-58-6
- Molecular Formula
- C8H8F3NO2S
- Molecular Mass
- 239.22 g/mol
Identifiers
CAS Registry Number
36457-58-6
SMILES
O=S(=O)(NCc1ccccc1)C(F)(F)F
InChI Key
IJHVVEQTOXFGCL-UHFFFAOYSA-N
InChI
InChI=1S/C8H8F3NO2S/c9-8(10,11)15(13,14)12-6-7-4-2-1-3-5-7/h1-5,12H,6H2
Names and Synonyms
- 1,1,1-Trifluoro-N-(Phenylmethyl)Methanesulfonamide Systematic Name
- Methanesulfonamide, 1,1,1-trifluoro-N-(phenylmethyl)- Synonym
- 1,1,1-Trifluoro-N-(phenylmethyl)methanesulfonamide Synonym
- N-Benzyl-1,1,1-trifluoromethanesulfonamide Synonym
- N-Benzyltrifluoromethanesulfonamide Synonym
- N-Benzyltriflamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.22 g/mol | CAS Common Chemistry |
| 239.218 g/mol | RDKit | |
| 239.211 g/mol | chempirical lib | |
| 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 |
| 1.6258 | RDKit | |
| Molar Refractivity | 48.25650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 239.022784156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 239.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8F3NO2S.
