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4-Hydroxy-3-Pyridinesulfonic Acid
CAS: 51498-37-4 | C5H5NO4S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51498-37-4
Molecular Formula:
C5H5NO4S
Molecular Mass:
175.17 g/mol
Names and Synonyms:
4-Hydroxy-3-Pyridinesulfonic Acid
3-Pyridinesulfonic acid, 4-hydroxy-
4-Hydroxy-3-pyridinesulfonic acid
Identifiers:
SMILES:
O=c1cc[nH]cc1S(=O)(=O)O
InChI:
InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)
Key Properties
Melting Point
265 °C
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 | 175.17 g/mol | CAS Common Chemistry |
| 175.165 g/mol | RDKit | |
| 174.99392864 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=NC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=AZRCSTMIVMQIPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-3-pyridinesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.23 Ų | RDKit |
| LogP | -0.3783999999999999 | RDKit |
| Molar Refractivity | 36.8773 | RDKit |
