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Molecule
N-2-Hydroxyethylpiperazine-N′-2-Hydroxypropanesulfonic Acid
CAS: 68399-78-0 · C9H20N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68399-78-0
- Molecular Formula
- C9H20N2O5S
- Molecular Mass
- 268.34 g/mol
Identifiers
CAS Registry Number
68399-78-0
SMILES
O=S(=O)(O)CC(O)CN1CCN(CCO)CC1
InChI Key
GIZQLVPDAOBAFN-UHFFFAOYSA-N
InChI
InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)
Names and Synonyms
- N-2-Hydroxyethylpiperazine-N′-2-Hydroxypropanesulfonic Acid Common Name
- HEPPSO Synonym
- 1-Piperazinepropanesulfonic acid, β-hydroxy-4-(2-hydroxyethyl)- Synonym
- β-Hydroxy-4-(2-hydroxyethyl)-1-piperazinepropanesulfonic acid Synonym
- N-2-Hydroxyethylpiperazine-N′-2-hydroxypropanesulfonic acid Synonym
- NSC 374113 Synonym
- 2-Hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid Synonym
- 2-Hydroxy-3-(4-(2-hydroxyethyl)piperazin-1-yl)propane-1-sulfonicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.34 g/mol | CAS Common Chemistry |
| 268.3349999999999 g/mol | RDKit | |
| 268.335 g/mol | RDKit | |
| 268.328 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CC(O)CN1CCN(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GIZQLVPDAOBAFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-2-Hydroxyethylpiperazine-N′-2-hydroxypropanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 101.31 Ų | RDKit |
| LogP | -2.1549999999999967 | RDKit |
| -2.155 | RDKit | |
| Molar Refractivity | 62.38820000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 268.10929274 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 268.34 g/mol. Edit any field — others recompute live.
