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Molecule
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
Identifiers
CAS Registry Number
51498-37-4
SMILES
O=c1cc[nH]cc1S(=O)(=O)O
InChI Key
AZRCSTMIVMQIPR-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Hydroxy-3-Pyridinesulfonic Acid Systematic Name
- 3-Pyridinesulfonic acid, 4-hydroxy- Synonym
- 4-Hydroxy-3-pyridinesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.17 g/mol | CAS Common Chemistry |
| 175.165 g/mol | RDKit | |
| 175.158 g/mol | chempirical lib | |
| 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 |
| -0.3784 | RDKit | |
| Molar Refractivity | 36.8773 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.99392864 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 = 175.17 g/mol. Edit any field — others recompute live.
