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Molecule
3-(Trifluoromethyl)Benzenesulfonyl Chloride
CAS: 777-44-6 · C7H4ClF3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 777-44-6
- Molecular Formula
- C7H4ClF3O2S
- Molecular Mass
- 244.62 g/mol
Identifiers
CAS Registry Number
777-44-6
SMILES
O=S(=O)(Cl)c1cccc(C(F)(F)F)c1
InChI Key
ONCAZCNPWWQQMW-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H
Names and Synonyms
- 3-(Trifluoromethyl)Benzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 3-(trifluoromethyl)- Synonym
- m-Toluenesulfonyl chloride, α,α,α-trifluoro- Synonym
- 3-(Trifluoromethyl)benzenesulfonyl chloride Synonym
- m-(Trifluoromethyl)benzenesulfonyl chloride Synonym
- α,α,α-Trifluoro-m-toluenesulfonyl chloride Synonym
- 3-Trifluorobenzenesulfonyl chloride Synonym
- 3-Trifluoromethylphenylsulfonyl chloride Synonym
- Chloro 3-trifluoromethylphenyl sulfone Synonym
- 3-Trifluoromethylbenzensulfonyl chloride Synonym
- 3-(Trifluoromethyl)benzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.62 g/mol | CAS Common Chemistry |
| 244.62099999999998 g/mol | RDKit | |
| 244.621 g/mol | RDKit | |
| 244.611 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C=1C=CC=C(C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ONCAZCNPWWQQMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-92 °C | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.632900000000001 | RDKit |
| 2.6329 | RDKit | |
| Molar Refractivity | 44.482800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 243.957262708 g/mol | RDKit |
| Boiling Point | 88-90 °C @ 6 Torr | CAS Common Chemistry |
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 = 244.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClF3O2S.
