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Molecule
Benzenesulfonic Acid, 2,4,5-Trichloro-, Potassium Salt (1:1)
CAS: 62625-17-6 · C6H3Cl3KO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62625-17-6
- Molecular Formula
- C6H3Cl3KO3S
- Molecular Mass
- 300.61 g/mol
Identifiers
CAS Registry Number
62625-17-6
SMILES
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl.[K]
InChI Key
CFAQAXTYLHAIFG-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3O3S.K/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2H,(H,10,11,12);
Names and Synonyms
- Benzenesulfonic Acid, 2,4,5-Trichloro-, Potassium Salt (1:1) Synonym
- Benzenesulfonic acid, 2,4,5-trichloro-, potassium salt (1:1) Synonym
- Benzenesulfonic acid, 2,4,5-trichloro-, potassium salt Synonym
- Potassium 2,4,5-trichlorobenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.61 g/mol | CAS Common Chemistry |
| 300.611 g/mol | RDKit | |
| 301.603 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)C1=CC(Cl)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3O3S.K/c7-3-1-5(9)6(2-4(3)8)13(10,11)12;/h1-2H,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=CFAQAXTYLHAIFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2,4,5-trichloro-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.5126999999999997 | RDKit |
| 2.5127 | RDKit | |
| Molar Refractivity | 57.040600000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 298.85055467600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 300.61 g/mol. Edit any field — others recompute live.
