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Molecule
1,1,1-Trifluoromethanesulfonamide
CAS: 421-85-2 · CH2F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 421-85-2
- Molecular Formula
- CH2F3NO2S
- Molecular Mass
- 149.09 g/mol
Identifiers
CAS Registry Number
421-85-2
SMILES
NS(=O)(=O)C(F)(F)F
InChI Key
KAKQVSNHTBLJCH-UHFFFAOYSA-N
InChI
InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
Names and Synonyms
- 1,1,1-Trifluoromethanesulfonamide Systematic Name
- Methanesulfonamide, 1,1,1-trifluoro- Synonym
- 1,1,1-Trifluoromethanesulfonamide Synonym
- Trifluoromethanesulfonamide Synonym
- Trifluoromethylsulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.09 g/mol | CAS Common Chemistry |
| 149.093 g/mol | RDKit | |
| 149.086 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=KAKQVSNHTBLJCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | 1,1,1-Trifluoromethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | -0.2052999999999996 | RDKit |
| -0.2053 | RDKit | |
| Molar Refractivity | 19.162200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 148.975833964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 149.09 g/mol. Edit any field — others recompute live.
