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3-Pyridinesulfonic Acid
CAS: 636-73-7 | C5H5NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
636-73-7
Molecular Formula:
C5H5NO3S
Molecular Mass:
159.17 g/mol
Names and Synonyms:
3-Pyridinesulfonic Acid
3-Pyridinesulfonic acid
3-Pyridylsulfonic acid
β-Sulfopyridine
3-Sulfopyridine
NSC 246058
Identifiers:
SMILES:
O=S(=O)(O)c1cccnc1
InChI:
InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
Key Properties
Melting Point
357 °C (decomp)
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 | 159.17 g/mol | CAS Common Chemistry |
| 159.166 g/mol | RDKit | |
| 158.99901402 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DVECLMOWYVDJRM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 357 °C (decomp) | CAS Common Chemistry |
| Name | 3-Pyridinesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| LogP | 0.3283000000000001 | RDKit |
| Molar Refractivity | 34.05160000000001 | RDKit |
