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4-(Trifluoromethyl)Benzenesulfonamide
CAS: 830-43-3 | C7H6F3NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
830-43-3
Molecular Formula:
C7H6F3NO2S
Molecular Mass:
225.19 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Benzenesulfonamide
Benzenesulfonamide, 4-(trifluoromethyl)-
p-Toluenesulfonamide, α,α,α-trifluoro-
4-(Trifluoromethyl)benzenesulfonamide
α,α,α-Trifluoro-p-toluenesulfonamide
p-Trifluoromethylbenzenesulfonamide
4-(Trifluoromethyl)phenylsulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13)
Key Properties
Melting Point
181-183 °C @ Solvent: Water, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 225.19 g/mol | CAS Common Chemistry |
| 225.19099999999995 g/mol | RDKit | |
| 225.007134092 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO2S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-4H,(H2,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=TVHXQQJDMHKGGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181-183 °C @ Solvent: Water, Methanol | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 1.3528000000000002 | RDKit |
| Molar Refractivity | 42.817200000000014 | RDKit |
