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1-[(2-Chloroethyl)Sulfonyl]-3-(Trifluoromethyl)Benzene
CAS: 175203-09-5 | C9H8ClF3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175203-09-5
Molecular Formula:
C9H8ClF3O2S
Molecular Weight:
272.675 g/mol
Names and Synonyms:
1-[(2-Chloroethyl)Sulfonyl]-3-(Trifluoromethyl)Benzene
1-[(2-Chloroethyl)sulfonyl]-3-(trifluoromethyl)benzene
1-(2-Chloroethylsulfonyl)-3-trifluoromethylbenzene
Benzene, 1-[(2-chloroethyl)sulfonyl]-3-(trifluoromethyl)-
Identifiers:
SMILES:
O=S(=O)(CCCl)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C9H8ClF3O2S/c10-4-5-16(14,15)8-3-1-2-7(6-8)9(11,12)13/h1-3,6H,4-5H2
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 272.675 g/mol | RDKit |
| Exact | Exact Molecular Weight | 271.988562836 g/mol | RDKit |
| Heavy | Heavy Atom Count | 16 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 34.14 Ų | RDKit |
| Physical Properties | LogP | 2.717900000000001 | RDKit |
| molecular_mass | 272.67 g/mol | Legacy Database | |
| cas-canonical-smile | O=S(=O)(C=1C=CC=C(C1)C(F)(F)F)CCCl | Legacy Database | |
| cas-inchi | InChI=1S/C9H8ClF3O2S/c10-4-5-16(14,15)8-3-1-2-7(6-8)9(11,12)13/h1-3,6H,4-5H2 | Legacy Database | |
| cas-inchi-key | InChIKey=YUZZZNBYRRMSPV-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-[(2-Chloroethyl)sulfonyl]-3-(trifluoromethyl)benzene | Legacy Database | |
| Molar | Molar Refractivity | 54.21680000000001 | RDKit |
