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Molecule
1,4-Piperazinediethanesulfonic Acid, Potassium Salt (1:2)
CAS: 108321-27-3 · C8H18K2N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108321-27-3
- Molecular Formula
- C8H18K2N2O6S2
- Molecular Mass
- 380.57 g/mol
Identifiers
CAS Registry Number
108321-27-3
SMILES
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1.[K].[K]
InChI Key
DNLXXYLROGDERC-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O6S2.2K/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);;
Names and Synonyms
- 1,4-Piperazinediethanesulfonic Acid, Potassium Salt (1:2) Synonym
- 1,4-Piperazinediethanesulfonic acid, potassium salt (1:2) Synonym
- 1,4-Piperazinediethanesulfonic acid, dipotassium salt Synonym
- Dipotassium piperazine-1,4-bis(2-ethanesulfonate) Synonym
- Piperazine-1,4-bis(2-ethanesulfonic acid) dipotassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.57 g/mol | CAS Common Chemistry |
| 380.5700000000001 g/mol | RDKit | |
| 382.572 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)CCN1CCN(CC1)CCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O6S2.2K/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16;;/h1-8H2,(H,11,12,13)(H,14,15,16);; | CAS Common Chemistry |
| InChI Key | InChIKey=DNLXXYLROGDERC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Piperazinediethanesulfonic acid, potassium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.22000000000001 Ų | RDKit |
| 115.22 Ų | RDKit | |
| LogP | -2.3819999999999952 | RDKit |
| -2.382 | RDKit | |
| Molar Refractivity | 77.21920000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 379.988041656 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 |
|---|
200 ppm
180
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20
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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 = 380.57 g/mol. Edit any field — others recompute live.
