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Molecule
4-Morpholinepropanesulfonic Acid, Sodium Salt (1:1)
CAS: 71119-22-7 · C7H15NNaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71119-22-7
- Molecular Formula
- C7H15NNaO4S
- Molecular Mass
- 232.26 g/mol
Identifiers
CAS Registry Number
71119-22-7
SMILES
O=S(=O)(O)CCCN1CCOCC1.[Na]
InChI Key
PDEVDOMFPQQDKO-UHFFFAOYSA-N
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);
Names and Synonyms
- 4-Morpholinepropanesulfonic Acid, Sodium Salt (1:1) Synonym
- 4-Morpholinepropanesulfonic acid, sodium salt (1:1) Synonym
- 4-Morpholinepropanesulfonic acid, sodium salt Synonym
- WAS-16 Synonym
- 3-(N-Morpholino)propanesulfonic acid sodium salt Synonym
- Sodium 3-(N-morpholino)propanesulfonic acid Synonym
- Sodium 3-(N-morpholino)propanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.26 g/mol | CAS Common Chemistry |
| 232.25699999999995 g/mol | RDKit | |
| 232.257 g/mol | RDKit | |
| 233.258 g/mol | chempirical lib | |
| 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 |
| -0.7843 | RDKit | |
| Molar Refractivity | 54.04560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 232.06194824 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 |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 232.26 g/mol. Edit any field — others recompute live.
