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Molecule
2-Pyridineethanesulfonic Acid
CAS: 68922-18-9 · C7H9NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68922-18-9
- Molecular Formula
- C7H9NO3S
- Molecular Mass
- 187.22 g/mol
Identifiers
CAS Registry Number
68922-18-9
SMILES
O=S(=O)(O)CCc1ccccn1
InChI Key
VRBVUAYEXFCDPE-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11)
Names and Synonyms
- 2-Pyridineethanesulfonic Acid Systematic Name
- 2-Pyridin-2-ylethanesulfonic acid Synonym
- 2-Pyridineethanesulfonic acid Synonym
- 2-Pyridylethanesulfonic acid Synonym
- NSC 87861 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.22 g/mol | CAS Common Chemistry |
| 187.22000000000003 g/mol | RDKit | |
| 187.213 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c9-12(10,11)6-4-7-3-1-2-5-8-7/h1-3,5H,4,6H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VRBVUAYEXFCDPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-266.5 °C | CAS Common Chemistry |
| Name | 2-Pyridineethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| LogP | 0.5119000000000002 | RDKit |
| 0.5119 | RDKit | |
| Molar Refractivity | 44.35660000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 187.030314148 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
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MW = 187.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO3S.
