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Molecule
O-(3,4,5-Trifluorophenyl) Carbonochloridothioate
CAS: 959586-39-1 · C7H2ClF3OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 959586-39-1
- Molecular Formula
- C7H2ClF3OS
- Molecular Mass
- 226.61 g/mol
Identifiers
CAS Registry Number
959586-39-1
SMILES
Fc1cc(OC(=S)Cl)cc(F)c1F
InChI Key
HWWIYFYGBRJVPG-UHFFFAOYSA-N
InChI
InChI=1S/C7H2ClF3OS/c8-7(13)12-3-1-4(9)6(11)5(10)2-3/h1-2H
Names and Synonyms
- O-(3,4,5-Trifluorophenyl) Carbonochloridothioate Systematic Name
- Carbonochloridothioic acid, O-(3,4,5-trifluorophenyl) ester Synonym
- O-(3,4,5-Trifluorophenyl) carbonochloridothioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.61 g/mol | CAS Common Chemistry |
| 226.60599999999997 g/mol | RDKit | |
| 226.606 g/mol | RDKit | |
| 226.596 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(OC(=S)Cl)C=C(F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF3OS/c8-7(13)12-3-1-4(9)6(11)5(10)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=HWWIYFYGBRJVPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | O-(3,4,5-Trifluorophenyl) carbonochloridothioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.0064 | RDKit |
| 3.1 | chempirical lib | |
| Molar Refractivity | 45.394999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.946698024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 226.61 g/mol. Edit any field — others recompute live.
