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Molecule
4-(Trifluoromethoxy)Benzenesulfonyl Chloride
CAS: 94108-56-2 · C7H4ClF3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94108-56-2
- Molecular Formula
- C7H4ClF3O3S
- Molecular Mass
- 260.62 g/mol
Identifiers
CAS Registry Number
94108-56-2
SMILES
O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1
InChI Key
UHCDBMIOLNKDHG-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H
Names and Synonyms
- 4-(Trifluoromethoxy)Benzenesulfonyl Chloride Systematic Name
- Benzenesulfonyl chloride, 4-(trifluoromethoxy)- Synonym
- 4-(Trifluoromethoxy)benzenesulfonyl chloride Synonym
- 4-(Trifluoromethoxy)benzenesulfonic acid chloride Synonym
- 4-(Trifluoromethoxy)phenylsulfonyl chloride Synonym
- 4-(Trifluoromethoxy)benzene-1-sulfonyl chloride Synonym
- p-(Trifluoromethoxy)benzenesulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.62 g/mol | CAS Common Chemistry |
| 260.61999999999995 g/mol | RDKit | |
| 260.61 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(OC(F)(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=UHCDBMIOLNKDHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethoxy)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.5127000000000006 | RDKit |
| 2.5127 | RDKit | |
| Molar Refractivity | 46.1638 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 259.952177328 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.
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MW = 260.62 g/mol. Edit any field — others recompute live.
