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4-(Trifluoromethoxy)Benzenesulfonamide
CAS: 1513-45-7 | C7H6F3NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1513-45-7
Molecular Formula:
C7H6F3NO3S
Molecular Mass:
241.19 g/mol
Names and Synonyms:
4-(Trifluoromethoxy)Benzenesulfonamide
Benzenesulfonamide, 4-(trifluoromethoxy)-
Benzenesulfonamide, p-(trifluoromethoxy)-
4-(Trifluoromethoxy)benzenesulfonamide
4-[(Trifluoromethyl)oxy]benzenesulfonamide
4-Trifluoromethoxyphenylsulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C7H6F3NO3S/c8-7(9,10)14-5-1-3-6(4-2-5)15(11,12)13/h1-4H,(H2,11,12,13)
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 | 241.19 g/mol | CAS Common Chemistry |
| 241.18999999999994 g/mol | RDKit | |
| 241.002048712 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO3S/c8-7(9,10)14-5-1-3-6(4-2-5)15(11,12)13/h1-4H,(H2,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RGOJCHYYBKMRLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | 1.2326000000000001 | RDKit |
| Molar Refractivity | 44.49820000000001 | RDKit |
