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Molecule
8-Quinolinesulfonic Acid
CAS: 85-48-3 · C9H7NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-48-3
- Molecular Formula
- C9H7NO3S
- Molecular Mass
- 209.23 g/mol
Identifiers
CAS Registry Number
85-48-3
SMILES
O=S(=O)(O)c1cccc2cccnc12
InChI Key
SXVRECLPTCOMIA-UHFFFAOYSA-N
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)
Names and Synonyms
- 8-Quinolinesulfonic Acid Systematic Name
- 8-Quinolinesulfonic acid Synonym
- NSC 10433 Synonym
- NSC 28840 Synonym
- 8-Sulfoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.23 g/mol | CAS Common Chemistry |
| 209.226 g/mol | RDKit | |
| 209.219 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 209.014664084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 209.23 g/mol; density = 1.620 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3S.
