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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
Names and Synonyms:
Potassium Diphenyl Sulfone-3-Sulfonate
Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt (1:1)
Benzenesulfonic acid, 3-(phenylsulfonyl)-, potassium salt
Diphenylsulfone-3-sulfonic acid potassium salt
Potassium 3-(phenylsulfonyl)benzenesulfonate
Potassium diphenyl sulfone-3-sulfonate
KSS
KSS (sulfonic acid)
Chemguard KSS
F 507
Potassium 3-benzenesulfonylbenzenesulfonate
KSS-FR
FR-KSS
FR 308
KSS-KF
Identifiers:
SMILES:
O=S(=O)(O)c1cccc(S(=O)(=O)c2ccccc2)c1.[K]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.44 g/mol | CAS Common Chemistry |
| 337.439 g/mol | RDKit | |
| 336.96067209999995 g/mol | RDKit | |
| 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 |
| LogP | 1.3853000000000002 | RDKit |
| Molar Refractivity | 73.90440000000004 | RDKit |
