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Molecule
2,6-Dichloro-4-(Trifluoromethyl)Benzenesulfonyl Chloride
CAS: 175205-76-2 · C7H2Cl3F3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175205-76-2
- Molecular Formula
- C7H2Cl3F3O2S
- Molecular Mass
- 313.51 g/mol
Identifiers
CAS Registry Number
175205-76-2
SMILES
O=S(=O)(Cl)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChI Key
MRGIKDMKHORAMU-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl3F3O2S/c8-4-1-3(7(11,12)13)2-5(9)6(4)16(10,14)15/h1-2H
Names and Synonyms
- 2,6-Dichloro-4-(Trifluoromethyl)Benzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2,6-dichloro-4-(trifluoromethyl)- Synonym
- 2,6-Dichloro-4-(trifluoromethyl)benzenesulfonyl chloride Synonym
- 2,6-Dichloro-4-trifluoromethylbenzenesulfonyl chloride Synonym
- 2,6-Dichloro-4-(trifluoromethyl)phenylsulfonyl chloride Synonym
- 2,6-Dichloro-4-(trifluoromethyl)benzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.51 g/mol | CAS Common Chemistry |
| 313.51099999999997 g/mol | RDKit | |
| 313.511 g/mol | RDKit | |
| 313.495 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl3F3O2S/c8-4-1-3(7(11,12)13)2-5(9)6(4)16(10,14)15/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=MRGIKDMKHORAMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dichloro-4-(trifluoromethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.9397 | RDKit |
| 4.25 | chempirical lib | |
| Molar Refractivity | 54.5028 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 311.87931800399997 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 = 313.51 g/mol. Edit any field — others recompute live.
