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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
Names and Synonyms:
1H,3H-Naphtho[1,8-Cd]Pyran-6-Sulfonic Acid, 1,3-Dioxo-, Potassium Salt (1:1)
1H,3H-Naphtho[1,8-cd]pyran-6-sulfonic acid, 1,3-dioxo-, potassium salt (1:1)
1H,3H-Naphtho[1,8-cd]pyran-6-sulfonic acid, 1,3-dioxo-, potassium salt
4-Sulfonaphthalic anhydride potassium salt
4-Sulfo-1,8-naphthalic anhydride potassium salt
Identifiers:
SMILES:
O=C1OC(=O)c2ccc(S(=O)(=O)O)c3cccc1c23.[K]
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);
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 | 317.34 g/mol | CAS Common Chemistry |
| 317.339 g/mol | RDKit | |
| 316.95221559199996 g/mol | RDKit | |
| 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 |
| LogP | 1.0163 | RDKit |
| Molar Refractivity | 69.2626 | RDKit |
