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2-(Trifluoromethyl)Benzenemethanesulfonamide
CAS: 112941-35-2 | C8H8F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112941-35-2
Molecular Formula:
C8H8F3NO2S
Molecular Mass:
239.22 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Benzenemethanesulfonamide
Benzenemethanesulfonamide, 2-(trifluoromethyl)-
2-(Trifluoromethyl)benzenemethanesulfonamide
1-[2-(Trifluoromethyl)phenyl]methanesulfonamide
2-Trifluoromethylbenzylsulfonamide
[2-(Trifluoromethyl)phenyl]methanesulfonamide
Identifiers:
SMILES:
NS(=O)(=O)Cc1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H8F3NO2S/c9-8(10,11)7-4-2-1-3-6(7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14)
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 |
| 239.21799999999996 g/mol | RDKit | |
| 239.022784156 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)CC=1C=CC=CC1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F3NO2S/c9-8(10,11)7-4-2-1-3-6(7)5-15(12,13)14/h1-4H,5H2,(H2,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IOWBSTPROVYJMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)benzenemethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 1.4939000000000002 | RDKit |
| Molar Refractivity | 48.2552 | RDKit |
