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Molecule
3-[(Trifluoromethyl)Sulfonyl]Benzenamine
CAS: 426-59-5 · C7H6F3NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 426-59-5
- Molecular Formula
- C7H6F3NO2S
- Molecular Mass
- 225.19 g/mol
Identifiers
CAS Registry Number
426-59-5
SMILES
Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChI Key
LZYNHEOVZMLXIO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
Names and Synonyms
- 3-[(Trifluoromethyl)Sulfonyl]Benzenamine Synonym
- Benzenamine, 3-[(trifluoromethyl)sulfonyl]- Synonym
- Aniline, m-[(trifluoromethyl)sulfonyl]- Synonym
- 3-[(Trifluoromethyl)sulfonyl]benzenamine Synonym
- m-(Trifluoromethylsulfonyl)aniline Synonym
- 3-Trifluoromethylsulfonylaniline Synonym
- 3-Aminophenyl trifluoromethyl sulfone Synonym
- 3-Trifluoromethylsulfonylphenylamine Synonym
- 5-(Trifluoromethylsulfonyl)aniline Synonym
- 3-(Trifluoromethanesulfonyl)aniline Synonym
- 3-(Trifluoromethanesulfonyl)phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.19 g/mol | CAS Common Chemistry |
| 225.19099999999997 g/mol | RDKit | |
| 225.191 g/mol | RDKit | |
| 225.184 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=C(N)C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LZYNHEOVZMLXIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C | CAS Common Chemistry |
| Name | 3-[(Trifluoromethyl)sulfonyl]benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | 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 | 1.5623 | RDKit |
| Molar Refractivity | 44.0952 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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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 = 225.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F3NO2S.
