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Molecule
Benzoic Acid, 4-Sulfo-, Potassium Salt (1:1)
CAS: 5399-63-3 · C7H6KO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5399-63-3
- Molecular Formula
- C7H6KO5S
- Molecular Mass
- 241.28 g/mol
Identifiers
CAS Registry Number
5399-63-3
SMILES
O=C(O)c1ccc(S(=O)(=O)O)cc1.[K]
InChI Key
CHOZCOOPUIGENN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5S.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);
Names and Synonyms
- Benzoic Acid, 4-Sulfo-, Potassium Salt (1:1) Synonym
- Benzoic acid, 4-sulfo-, potassium salt (1:1) Synonym
- Benzoic acid, 4-sulfo-, monopotassium salt Synonym
- Benzoic acid, p-sulfo-, p-potassium salt Synonym
- Potassium 4-carboxybenzenesulfonate Synonym
- p-Sulfobenzoic acid monopotassium salt Synonym
- Potassium 4-sulfobenzoate Synonym
- Monopotassium p-sulfobenzoate Synonym
- Monopotassium 4-sulfobenzoate Synonym
- Potassium hydrogen 4-sulfobenzoate Synonym
- Potassium hydrogen 4-sulfonatobenzoate Synonym
- 4-Sulfobenzoic acid monopotassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.28 g/mol | CAS Common Chemistry |
| 241.28499999999997 g/mol | RDKit | |
| 241.285 g/mol | RDKit | |
| 242.286 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C1=CC=C(C=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5S.K/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=CHOZCOOPUIGENN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-sulfo-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 0.2507000000000001 | RDKit |
| 0.2507 | RDKit | |
| Molar Refractivity | 48.96990000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.957300972 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 |
|---|
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 = 241.28 g/mol. Edit any field — others recompute live.
