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Molecule
4-Fluoro-3-[(Trifluoromethyl)Sulfonyl]Benzenesulfonamide
CAS: 1027345-08-9 · C7H5F4NO4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1027345-08-9
- Molecular Formula
- C7H5F4NO4S2
- Molecular Mass
- 307.25 g/mol
Identifiers
CAS Registry Number
1027345-08-9
SMILES
NS(=O)(=O)c1ccc(F)c(S(=O)(=O)C(F)(F)F)c1
InChI Key
JOESWBMGEGYULU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F4NO4S2/c8-5-2-1-4(18(12,15)16)3-6(5)17(13,14)7(9,10)11/h1-3H,(H2,12,15,16)
Names and Synonyms
- 4-Fluoro-3-[(Trifluoromethyl)Sulfonyl]Benzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-fluoro-3-[(trifluoromethyl)sulfonyl]- Synonym
- 4-Fluoro-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide Synonym
- 4-Fluoro-3-(trifluoromethylsulfonyl)benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.25 g/mol | CAS Common Chemistry |
| 307.2459999999999 g/mol | RDKit | |
| 307.246 g/mol | RDKit | |
| 307.232 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(F)C(=C1)S(=O)(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F4NO4S2/c8-5-2-1-4(18(12,15)16)3-6(5)17(13,14)7(9,10)11/h1-3H,(H2,12,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JOESWBMGEGYULU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.30000000000001 Ų | RDKit |
| 94.3 Ų | RDKit | |
| LogP | 0.7666000000000004 | RDKit |
| 0.7666 | RDKit | |
| Molar Refractivity | 51.014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 306.95961252000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 307.25 g/mol. Edit any field — others recompute live.
