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4-Pyridineethanesulfonic Acid
CAS: 53054-76-5 | C7H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53054-76-5
Molecular Formula:
C7H9NO3S
Molecular Mass:
187.22 g/mol
Names and Synonyms:
4-Pyridineethanesulfonic Acid
4-Pyridineethanesulfonic acid
2-(4-Pyridyl)ethanesulfonic acid
4-Pyridylethylsulfonic acid
4-(2-Sulfoethyl)pyridine
γ-(2-Sulfoethyl)pyridine
NSC 87853
2-Pyridin-1-ium-4-ylethanesulfonate
2-(Pyridin-4-yl)-ethanesulfonic acid
2-(Pyridin-4-yl)ethane-1-sulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)CCc1ccncc1
InChI:
InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11)
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 | 187.22 g/mol | CAS Common Chemistry |
| 187.22000000000003 g/mol | RDKit | |
| 187.030314148 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CCC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO3S/c9-12(10,11)6-3-7-1-4-8-5-2-7/h1-2,4-5H,3,6H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RGIIAYDCZSXHGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-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 |
| Molar Refractivity | 44.35660000000002 | RDKit |
