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Molecule
Benzenesulfonic Acid, 4-Chloro-, Potassium Salt (1:1)
CAS: 78135-07-6 · C6H5ClKO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78135-07-6
- Molecular Formula
- C6H5ClKO3S
- Molecular Mass
- 231.72 g/mol
Identifiers
CAS Registry Number
78135-07-6
SMILES
O=S(=O)(O)c1ccc(Cl)cc1.[K]
InChI Key
UQMQLSCQHAKCJZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5ClO3S.K/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);
Names and Synonyms
- Benzenesulfonic Acid, 4-Chloro-, Potassium Salt (1:1) Systematic Name
- Benzenesulfonic acid, 4-chloro-, potassium salt (1:1) Synonym
- Benzenesulfonic acid, 4-chloro-, potassium salt Synonym
- Potassium p-chlorobenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.72 g/mol | CAS Common Chemistry |
| 231.721 g/mol | RDKit | |
| 232.719 g/mol | chempirical lib | |
| 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 |
| 54.37 Ų | RDKit | |
| LogP | 1.2059000000000002 | RDKit |
| 1.2059 | RDKit | |
| Molar Refractivity | 47.02060000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.92849938 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 231.72 g/mol. Edit any field — others recompute live.
