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Molecule
1H,3H-Naphtho[1,8-Cd]Pyran-6-Sulfonic Acid, 1,3-Dioxo-, Potassium Salt (1:1)
CAS: 71501-16-1 · C12H6KO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71501-16-1
- Molecular Formula
- C12H6KO6S
- Molecular Mass
- 317.34 g/mol
Identifiers
CAS Registry Number
71501-16-1
SMILES
O=C1OC(=O)c2ccc(S(=O)(=O)O)c3cccc1c23.[K]
InChI Key
QMXLOFQRJPKOMT-UHFFFAOYSA-N
InChI
InChI=1S/C12H6O6S.K/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;/h1-5H,(H,15,16,17);
Names and Synonyms
- 1H,3H-Naphtho[1,8-Cd]Pyran-6-Sulfonic Acid, 1,3-Dioxo-, Potassium Salt (1:1) Synonym
- 1H,3H-Naphtho[1,8-cd]pyran-6-sulfonic acid, 1,3-dioxo-, potassium salt (1:1) Synonym
- 1H,3H-Naphtho[1,8-cd]pyran-6-sulfonic acid, 1,3-dioxo-, potassium salt Synonym
- 4-Sulfonaphthalic anhydride potassium salt Synonym
- 4-Sulfo-1,8-naphthalic anhydride potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 317.34 g/mol | CAS Common Chemistry |
| 317.339 g/mol | RDKit | |
| 318.34 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C1OC(=O)C2=CC=C(C=3C=CC=C1C23)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H6O6S.K/c13-11-7-3-1-2-6-9(19(15,16)17)5-4-8(10(6)7)12(14)18-11;/h1-5H,(H,15,16,17); | CAS Common Chemistry |
| InChI Key | InChIKey=QMXLOFQRJPKOMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H,3H-Naphtho[1,8-cd]pyran-6-sulfonic acid, 1,3-dioxo-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.74000000000001 Ų | RDKit |
| 97.74 Ų | RDKit | |
| LogP | 1.0163 | RDKit |
| Molar Refractivity | 69.2626 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 316.95221559199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 317.34 g/mol. Edit any field — others recompute live.
