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Molecule
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
Identifiers
CAS Registry Number
636-73-7
SMILES
O=S(=O)(O)c1cccnc1
InChI Key
DVECLMOWYVDJRM-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
Names and Synonyms
- 3-Pyridinesulfonic Acid Systematic Name
- 3-Pyridinesulfonic acid Synonym
- 3-Pyridylsulfonic acid Synonym
- β-Sulfopyridine Synonym
- 3-Sulfopyridine Synonym
- NSC 246058 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.17 g/mol | CAS Common Chemistry |
| 159.166 g/mol | RDKit | |
| 159.159 g/mol | chempirical lib | |
| 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 |
| 0.3283 | RDKit | |
| 0.31 | chempirical lib | |
| Molar Refractivity | 34.05160000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.99901402 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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 = 159.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO3S.
