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Molecule
Sodium Hepes
CAS: 75277-39-3 · C8H18N2NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75277-39-3
- Molecular Formula
- C8H18N2NaO4S
- Molecular Mass
- 261.30 g/mol
Identifiers
CAS Registry Number
75277-39-3
SMILES
O=S(=O)(O)CCN1CCN(CCO)CC1.[Na]
InChI Key
VFXZKNGPBLVKPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);
Names and Synonyms
- Sodium Hepes Common Name
- WAS-14 Synonym
- 1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-, sodium salt (1:1) Synonym
- 1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-, monosodium salt Synonym
- Sodium HEPES Synonym
- HEPES sodium salt Synonym
- 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.30 g/mol | CAS Common Chemistry |
| 261.2989999999999 g/mol | RDKit | |
| 261.299 g/mol | RDKit | |
| 262.3 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCN1CCN(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=VFXZKNGPBLVKPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium HEPES | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.08000000000001 Ų | RDKit |
| 81.08 Ų | RDKit | |
| LogP | -1.8966999999999967 | RDKit |
| -1.8967 | RDKit | |
| Molar Refractivity | 62.13540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 261.088497336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 261.30 g/mol. Edit any field — others recompute live.
