Back to Search
Molecule
Sulfur Trioxide Pyridine Complex
CAS: 26412-87-3 · C5H5NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26412-87-3
- Molecular Formula
- C5H5NO3S
- Molecular Mass
- 159.17 g/mol
Identifiers
CAS Registry Number
26412-87-3
SMILES
O=S(=O)=O.c1ccncc1
InChI Key
UDYFLDICVHJSOY-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N.O3S/c1-2-4-6-5-3-1;1-4(2)3/h1-5H;
Names and Synonyms
- Sulfur Trioxide Pyridine Complex Synonym
- Pyridine, compd. with sulfur trioxide (1:1) Synonym
- Sulfur trioxide, compd. with pyridine (1:1) Synonym
- Pyridine, compd. with SO3 Synonym
- Pyridine-sulfur trioxide complex Synonym
- Pyridine-sulfur trioxide complex (1:1) Synonym
- Pyridine sulfur trioxide Synonym
- Pyridine-sulfur trioxide (1:1) Synonym
- Sulfur trioxide-pyridine Synonym
- NSC 75831 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.17 g/mol | CAS Common Chemistry |
| 159.16599999999997 g/mol | RDKit | |
| 159.166 g/mol | RDKit | |
| 159.159 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulfur_trioxide_pyridine_complex | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)=O.N=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N.O3S/c1-2-4-6-5-3-1;1-4(2)3/h1-5H; | CAS Common Chemistry |
| InChI Key | InChIKey=UDYFLDICVHJSOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulfur trioxide-pyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.1 Ų | RDKit |
| LogP | 0.07750000000000035 | RDKit |
| 0.0775 | RDKit | |
| Molar Refractivity | 33.934200000000004 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
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.
External Resources
Convert
Quick conversion
MW = 159.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5NO3S.
