Back to Search
Sodium Hepes
CAS: 75277-39-3 | C8H18N2NaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75277-39-3
Molecular Formula:
C8H18N2NaO4S
Molecular Mass:
261.30 g/mol
Names and Synonyms:
Sodium Hepes
1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-, sodium salt (1:1)
1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)-, monosodium salt
Sodium HEPES
HEPES sodium salt
WAS-14
4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid sodium salt
Identifiers:
SMILES:
O=S(=O)(O)CCN1CCN(CCO)CC1.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.30 g/mol | CAS Common Chemistry |
| 261.2989999999999 g/mol | RDKit | |
| 261.088497336 g/mol | RDKit | |
| 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 |
| LogP | -1.8966999999999967 | RDKit |
| Molar Refractivity | 62.13540000000003 | RDKit |
