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Benzoic Acid, 4-Sulfo-, Potassium Salt (1:1)
CAS: 5399-63-3 | C7H6KO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5399-63-3
Molecular Formula:
C7H6KO5S
Molecular Mass:
241.28 g/mol
Names and Synonyms:
Benzoic Acid, 4-Sulfo-, Potassium Salt (1:1)
Benzoic acid, 4-sulfo-, potassium salt (1:1)
Benzoic acid, 4-sulfo-, monopotassium salt
Benzoic acid, p-sulfo-, p-potassium salt
Potassium 4-carboxybenzenesulfonate
p-Sulfobenzoic acid monopotassium salt
Potassium 4-sulfobenzoate
Monopotassium p-sulfobenzoate
Monopotassium 4-sulfobenzoate
Potassium hydrogen 4-sulfobenzoate
Potassium hydrogen 4-sulfonatobenzoate
4-Sulfobenzoic acid monopotassium salt
Identifiers:
SMILES:
O=C(O)c1ccc(S(=O)(=O)O)cc1.[K]
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);
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 | 241.28 g/mol | CAS Common Chemistry |
| 241.28499999999997 g/mol | RDKit | |
| 240.957300972 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.96990000000001 | RDKit |
