Back to Search
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 Weight:
149.093 g/mol
Names and Synonyms:
1,1,1-Trifluoromethanesulfonamide
Trifluoromethylsulfonamide
Trifluoromethanesulfonamide
1,1,1-Trifluoromethanesulfonamide
Methanesulfonamide, 1,1,1-trifluoro-
Identifiers:
SMILES:
NS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 149.09 g/mol | Legacy Database |
| cas-canonical-smile | O=S(=O)(N)C(F)(F)F None | Legacy Database |
| cas-inchi | InChI=1S/CH2F3NO2S/c2-1(3,4)8(5,6)7/h(H2,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=KAKQVSNHTBLJCH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 117-119 °C None | Legacy Database |
| cas-name | 1,1,1-Trifluoromethanesulfonamide None | Legacy Database |
| LogP | -0.2052999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.093 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.975833964 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.162200000000006 | RDKit |
