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Benzenesulfonic Acid, 4-Chloro-, Potassium Salt (1:1)
CAS: 78135-07-6 | C6H5ClKO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78135-07-6
Molecular Formula:
C6H5ClKO3S
Molecular Mass:
231.72 g/mol
Names and Synonyms:
Benzenesulfonic Acid, 4-Chloro-, Potassium Salt (1:1)
Benzenesulfonic acid, 4-chloro-, potassium salt (1:1)
Benzenesulfonic acid, 4-chloro-, potassium salt
Potassium p-chlorobenzenesulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(Cl)cc1.[K]
InChI:
InChI=1S/C6H5ClO3S.K/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);
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 | 231.72 g/mol | CAS Common Chemistry |
| 231.721 g/mol | RDKit | |
| 230.92849938 g/mol | RDKit | |
| Canonical SMILES | [K].O=S(=O)(O)C1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5ClO3S.K/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=UQMQLSCQHAKCJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-chloro-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 1.2059000000000002 | RDKit |
| Molar Refractivity | 47.02060000000001 | RDKit |
