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Molecule
4-(Trifluoromethyl)Benzenesulfonamide
CAS: 830-43-3 · C7H6F3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 830-43-3
- Molecular Formula
- C7H6F3NO2S
- Molecular Mass
- 225.19 g/mol
Identifiers
CAS Registry Number
830-43-3
SMILES
NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChI Key
TVHXQQJDMHKGGK-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Trifluoromethyl)Benzenesulfonamide Synonym
- Benzenesulfonamide, 4-(trifluoromethyl)- Synonym
- p-Toluenesulfonamide, α,α,α-trifluoro- Synonym
- 4-(Trifluoromethyl)benzenesulfonamide Synonym
- α,α,α-Trifluoro-p-toluenesulfonamide Synonym
- p-Trifluoromethylbenzenesulfonamide Synonym
- 4-(Trifluoromethyl)phenylsulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.19 g/mol | CAS Common Chemistry |
| 225.19099999999995 g/mol | RDKit | |
| 225.191 g/mol | RDKit | |
| 225.184 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 1.3528000000000002 | RDKit |
| 1.3528 | RDKit | |
| Molar Refractivity | 42.817200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 225.007134092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 225.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3NO2S.
