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Molecule
2,5-Bis(Trifluoromethyl)Benzenesulfonyl Chloride
CAS: 351003-22-0 · C8H3ClF6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 351003-22-0
- Molecular Formula
- C8H3ClF6O2S
- Molecular Mass
- 312.62 g/mol
Identifiers
CAS Registry Number
351003-22-0
SMILES
O=S(=O)(Cl)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChI Key
KMEJLLXSUGLEDJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H3ClF6O2S/c9-18(16,17)6-3-4(7(10,11)12)1-2-5(6)8(13,14)15/h1-3H
Names and Synonyms
- 2,5-Bis(Trifluoromethyl)Benzenesulfonyl Chloride Synonym
- Benzenesulfonyl chloride, 2,5-bis(trifluoromethyl)- Synonym
- 2,5-Bis(trifluoromethyl)benzenesulfonyl chloride Synonym
- 2,5-Bis(trifluoromethyl)benzene-1-sulfonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.62 g/mol | CAS Common Chemistry |
| 312.61799999999994 g/mol | RDKit | |
| 312.618 g/mol | RDKit | |
| 312.608 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC(=CC=C1C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3ClF6O2S/c9-18(16,17)6-3-4(7(10,11)12)1-2-5(6)8(13,14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KMEJLLXSUGLEDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Bis(trifluoromethyl)benzenesulfonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 3.651700000000001 | RDKit |
| 3.6517 | RDKit | |
| Molar Refractivity | 49.4848 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 311.94464733600006 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.
External Resources
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MW = 312.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3ClF6O2S.
