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Molecule
Sodium 1,4-Piperazinediethanesulfonate (1:1)
CAS: 10010-67-0 · C8H18N2NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10010-67-0
- Molecular Formula
- C8H18N2NaO6S2
- Molecular Mass
- 325.36 g/mol
Identifiers
CAS Registry Number
10010-67-0
SMILES
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1.[Na]
InChI Key
DWRMIRJHBQXKHV-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O6S2.Na/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
- Sodium 1,4-Piperazinediethanesulfonate (1:1) Systematic Name
- 1,4-Piperazinediethanesulfonic acid, sodium salt (1:1) Synonym
- 1,4-Piperazinediethanesulfonic acid, monosodium salt Synonym
- Sodium 1,4-piperazinediethanesulfonate (1:1) Synonym
- PIPES monosodium salt Synonym
- Sodium hydrogen piperazine-1,4-diethanesulfonate Synonym
- Piperazine-1,4-diethanesulfonate sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.36 g/mol | CAS Common Chemistry |
| 325.3640000000001 g/mol | RDKit | |
| 325.364 g/mol | RDKit | |
| 326.358 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCN1CCN(CC1)CCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O6S2.Na/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=DWRMIRJHBQXKHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1,4-piperazinediethanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | -2.0011999999999954 | RDKit |
| -2.0012 | RDKit | |
| Molar Refractivity | 71.46520000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 325.050397576 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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0 ppm
| 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 = 325.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2NaO6S2.
