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Potassium 4-Methylumbelliferone Sulfate
CAS: 15220-11-8 | C10H8KO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15220-11-8
Molecular Formula:
C10H8KO6S
Molecular Mass:
295.33 g/mol
Names and Synonyms:
Potassium 4-Methylumbelliferone Sulfate
2H-1-Benzopyran-2-one, 4-methyl-7-(sulfooxy)-, potassium salt (1:1)
Coumarin, 7-hydroxy-4-methyl-, hydrogen sulfate potassium salt
2H-1-Benzopyran-2-one, 4-methyl-7-(sulfooxy)-, potassium salt
Potassium 4-methylumbelliferone sulfate
Potassium 4-methylumbelliferyl sulfate
Potassium (4-methyl-2-oxo-2H-chromen-7-yl)sulfate
Identifiers:
SMILES:
Cc1cc(=O)oc2cc(OS(=O)(=O)O)ccc12.[K]
InChI:
InChI=1S/C10H8O6S.K/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;/h2-5H,1H3,(H,12,13,14);
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 | 295.33 g/mol | CAS Common Chemistry |
| 295.333 g/mol | RDKit | |
| 294.967865656 g/mol | RDKit | |
| Canonical SMILES | [K].O=C1OC=2C=C(OS(=O)(=O)O)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O6S.K/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;/h2-5H,1H3,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=ACUFSQJGNBCODF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Potassium 4-methylumbelliferone sulfate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.81 Ų | RDKit |
| LogP | 0.9022199999999998 | RDKit |
| Molar Refractivity | 65.15160000000002 | RDKit |
