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Molecule
Potassium Diphenyl Sulfone-3-Sulfonate
CAS: 63316-43-8 · C12H10KO5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63316-43-8
- Molecular Formula
- C12H10KO5S2
- Molecular Mass
- 337.44 g/mol
Identifiers
CAS Registry Number
63316-43-8
SMILES
O=S(=O)(O)c1cccc(S(=O)(=O)c2ccccc2)c1.[K]
InChI Key
AZAXDEGLWYZTDO-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17);
Names and Synonyms
- Potassium Diphenyl Sulfone-3-Sulfonate Common Name
- Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt (1:1) Synonym
- Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt Synonym
- Diphenylsulfone-3-sulfonic acid potassium salt Synonym
- Potassium 3-(phenylsulfonyl)benzenesulfonate Synonym
- Potassium diphenyl sulfone-3-sulfonate Synonym
- KSS Synonym
- KSS (sulfonic acid) Synonym
- Chemguard KSS Synonym
- F 507 Synonym
- Potassium 3-benzenesulfonylbenzenesulfonate Synonym
- KSS-FR Synonym
- FR-KSS Synonym
- FR 308 Synonym
- KSS-KF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.44 g/mol | CAS Common Chemistry |
| 337.439 g/mol | RDKit | |
| 338.433 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)C1=CC=CC(=C1)S(=O)(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O5S2.K/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17;/h1-9H,(H,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=AZAXDEGLWYZTDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Potassium diphenyl sulfone-3-sulfonate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.50999999999999 Ų | RDKit |
| 88.51 Ų | RDKit | |
| LogP | 1.3853000000000002 | RDKit |
| 1.3853 | RDKit | |
| Molar Refractivity | 73.90440000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 336.96067209999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 337.44 g/mol. Edit any field — others recompute live.
