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8-Quinolinesulfonic Acid
CAS: 85-48-3 | C9H7NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-48-3
Molecular Formula:
C9H7NO3S
Molecular Mass:
209.23 g/mol
Names and Synonyms:
8-Quinolinesulfonic Acid
8-Quinolinesulfonic acid
NSC 10433
NSC 28840
8-Sulfoquinoline
Identifiers:
SMILES:
O=S(=O)(O)c1cccc2cccnc12
InChI:
InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)
Key Properties
Melting Point
312 °C
CAS Common Chemistry
Density
1.62 g/cm³
CAS Common Chemistry
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 | 209.23 g/mol | CAS Common Chemistry |
| 209.226 g/mol | RDKit | |
| 209.014664084 g/mol | RDKit | |
| Density | 1.62 g/cm³ | CAS Common Chemistry |
| 1.62 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(O)C1=CC=CC2=CC=CN=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SXVRECLPTCOMIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 312 °C | CAS Common Chemistry |
| Name | 8-Quinolinesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| LogP | 1.4815 | RDKit |
| Molar Refractivity | 51.557600000000015 | RDKit |
