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Molecule
Potassium 4-Methylumbelliferone Sulfate
CAS: 15220-11-8 · C10H8KO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15220-11-8
- Molecular Formula
- C10H8KO6S
- Molecular Mass
- 295.33 g/mol
Identifiers
CAS Registry Number
15220-11-8
SMILES
Cc1cc(=O)oc2cc(OS(=O)(=O)O)ccc12.[K]
InChI Key
ACUFSQJGNBCODF-UHFFFAOYSA-N
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);
Names and Synonyms
- Potassium 4-Methylumbelliferone Sulfate Synonym
- 2H-1-Benzopyran-2-one, 4-methyl-7-(sulfooxy)-, potassium salt (1:1) Synonym
- Coumarin, 7-hydroxy-4-methyl-, hydrogen sulfate potassium salt Synonym
- 2H-1-Benzopyran-2-one, 4-methyl-7-(sulfooxy)-, potassium salt Synonym
- Potassium 4-methylumbelliferone sulfate Synonym
- Potassium 4-methylumbelliferyl sulfate Synonym
- Potassium (4-methyl-2-oxo-2H-chromen-7-yl)sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.33 g/mol | CAS Common Chemistry |
| 295.333 g/mol | RDKit | |
| 296.334 g/mol | chempirical lib | |
| 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 |
| 0.9022 | RDKit | |
| 0.91 | chempirical lib | |
| Molar Refractivity | 65.15160000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 294.967865656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 295.33 g/mol. Edit any field — others recompute live.
