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4-Morpholinepropanesulfonic Acid, Sodium Salt (1:1)
CAS: 71119-22-7 | C7H15NNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71119-22-7
Molecular Formula:
C7H15NNaO4S
Molecular Mass:
232.26 g/mol
Names and Synonyms:
4-Morpholinepropanesulfonic Acid, Sodium Salt (1:1)
4-Morpholinepropanesulfonic acid, sodium salt (1:1)
4-Morpholinepropanesulfonic acid, sodium salt
WAS-16
3-(N-Morpholino)propanesulfonic acid sodium salt
Sodium 3-(N-morpholino)propanesulfonic acid
Sodium 3-(N-morpholino)propanesulfonate
Identifiers:
SMILES:
O=S(=O)(O)CCCN1CCOCC1.[Na]
InChI:
InChI=1S/C7H15NO4S.Na/c9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h1-7H2,(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 | 232.26 g/mol | CAS Common Chemistry |
| 232.25699999999995 g/mol | RDKit | |
| 232.06194824 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCN1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO4S.Na/c9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h1-7H2,(H,9,10,11); | CAS Common Chemistry |
| InChI Key | InChIKey=PDEVDOMFPQQDKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Morpholinepropanesulfonic acid, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | -0.7842999999999987 | RDKit |
| Molar Refractivity | 54.04560000000003 | RDKit |
