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Molecule
Pyridinium, 4-Formyl-1-Methyl-, Benzenesulfonate (1:1)
CAS: 82228-89-5 · C13H13NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82228-89-5
- Molecular Formula
- C13H13NO4S
- Molecular Mass
- 279.32 g/mol
Identifiers
CAS Registry Number
82228-89-5
SMILES
C[n+]1ccc(C=O)cc1.O=S(=O)([O-])c1ccccc1
InChI Key
HSVLGIFAXFDLMU-UHFFFAOYSA-M
InChI
InChI=1S/C7H8NO.C6H6O3S/c1-8-4-2-7(6-9)3-5-8;7-10(8,9)6-4-2-1-3-5-6/h2-6H,1H3;1-5H,(H,7,8,9)/q+1;/p-1
Names and Synonyms
- Pyridinium, 4-Formyl-1-Methyl-, Benzenesulfonate (1:1) Synonym
- Pyridinium, 4-formyl-1-methyl-, benzenesulfonate (1:1) Synonym
- Pyridinium, 4-formyl-1-methyl-, benzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.32 g/mol | CAS Common Chemistry |
| 279.317 g/mol | RDKit | |
| 279.31 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=[N+](C=C1)C.O=S(=O)([O-])C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8NO.C6H6O3S/c1-8-4-2-7(6-9)3-5-8;7-10(8,9)6-4-2-1-3-5-6/h2-6H,1H3;1-5H,(H,7,8,9)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HSVLGIFAXFDLMU-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Pyridinium, 4-formyl-1-methyl-, benzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.14999999999999 Ų | RDKit |
| 78.15 Ų | RDKit | |
| LogP | 0.9142999999999999 | RDKit |
| 0.9143 | RDKit | |
| Molar Refractivity | 67.41070000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 279.05652889600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 279.32 g/mol. Edit any field — others recompute live.
