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Molecule
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
Identifiers
CAS Registry Number
1513-45-7
SMILES
NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChI Key
RGOJCHYYBKMRLL-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Trifluoromethoxy)Benzenesulfonamide Synonym
- Benzenesulfonamide, 4-(trifluoromethoxy)- Synonym
- Benzenesulfonamide, p-(trifluoromethoxy)- Synonym
- 4-(Trifluoromethoxy)benzenesulfonamide Synonym
- 4-[(Trifluoromethyl)oxy]benzenesulfonamide Synonym
- 4-Trifluoromethoxyphenylsulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.19 g/mol | CAS Common Chemistry |
| 241.18999999999994 g/mol | RDKit | |
| 241.183 g/mol | chempirical lib | |
| 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 |
| 1.2326 | RDKit | |
| Molar Refractivity | 44.49820000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 241.002048712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 241.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3NO3S.
