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Molecule
Benzenesulfonic Acid, 4-Hydroxy-, Potassium Salt (1:1)
CAS: 30145-40-5 · C6H6KO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30145-40-5
- Molecular Formula
- C6H6KO4S
- Molecular Mass
- 213.27 g/mol
Identifiers
CAS Registry Number
30145-40-5
SMILES
O=S(=O)(O)c1ccc(O)cc1.[K]
InChI Key
ICLLXQKBHLQAKV-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4S.K/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);
Names and Synonyms
- Benzenesulfonic Acid, 4-Hydroxy-, Potassium Salt (1:1) Synonym
- Benzenesulfonic acid, 4-hydroxy-, potassium salt (1:1) Synonym
- Benzenesulfonic acid, 4-hydroxy-, monopotassium salt Synonym
- Benzenesulfonic acid, p-hydroxy-, monopotassium salt Synonym
- Potassium phenol-4-sulfonate Synonym
- Potassium p-phenolsulfonate Synonym
- Potassium p-hydroxybenzenesulfonate Synonym
- Potassium 4-hydroxyphenylsulfonate Synonym
- Potassium 4-hydroxybenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.27 g/mol | CAS Common Chemistry |
| 213.27499999999998 g/mol | RDKit | |
| 213.275 g/mol | RDKit | |
| 214.276 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O4S.K/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10); | CAS Common Chemistry |
| InChI Key | InChIKey=ICLLXQKBHLQAKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-hydroxy-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 0.25810000000000005 | RDKit |
| 0.2581 | RDKit | |
| Molar Refractivity | 43.67540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.962386352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 213.27 g/mol. Edit any field — others recompute live.
