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4-(Trifluoromethoxy)Benzenesulfonyl Chloride
CAS: 94108-56-2 | C7H4ClF3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94108-56-2
Molecular Formula:
C7H4ClF3O3S
Molecular Mass:
260.62 g/mol
Names and Synonyms:
4-(Trifluoromethoxy)Benzenesulfonyl Chloride
Benzenesulfonyl chloride, 4-(trifluoromethoxy)-
4-(Trifluoromethoxy)benzenesulfonyl chloride
4-(Trifluoromethoxy)benzenesulfonic acid chloride
4-(Trifluoromethoxy)phenylsulfonyl chloride
4-(Trifluoromethoxy)benzene-1-sulfonyl chloride
p-(Trifluoromethoxy)benzenesulfonyl chloride
Identifiers:
SMILES:
O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1
InChI:
InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-5(2-4-6)14-7(9,10)11/h1-4H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.62 g/mol | CAS Common Chemistry |
| 260.61999999999995 g/mol | RDKit | |
| 259.952177328 g/mol | RDKit | |
| 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 |
| LogP | 2.5127000000000006 | RDKit |
| Molar Refractivity | 46.1638 | RDKit |
