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Molecule
2-(Trifluoromethyl)Benzenemethanesulfonamide
CAS: 112941-35-2 · C8H8F3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112941-35-2
- Molecular Formula
- C8H8F3NO2S
- Molecular Mass
- 239.22 g/mol
Identifiers
CAS Registry Number
112941-35-2
SMILES
NS(=O)(=O)Cc1ccccc1C(F)(F)F
InChI Key
IOWBSTPROVYJMM-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-(Trifluoromethyl)Benzenemethanesulfonamide Systematic Name
- Benzenemethanesulfonamide, 2-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)benzenemethanesulfonamide Synonym
- 1-[2-(Trifluoromethyl)phenyl]methanesulfonamide Synonym
- 2-Trifluoromethylbenzylsulfonamide Synonym
- [2-(Trifluoromethyl)phenyl]methanesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.22 g/mol | CAS Common Chemistry |
| 239.21799999999996 g/mol | RDKit | |
| 239.218 g/mol | RDKit | |
| 239.211 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 1.4939000000000002 | RDKit |
| 1.4939 | RDKit | |
| Molar Refractivity | 48.2552 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 239.022784156 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 239.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8F3NO2S.
