Back to Search
Hepps (Buffer)
CAS: 16052-06-5 | C9H20N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16052-06-5
Molecular Formula:
C9H20N2O4S
Molecular Mass:
252.34 g/mol
Names and Synonyms:
Hepps (Buffer)
1-Piperazinepropanesulfonic acid, 4-(2-hydroxyethyl)-
4-(2-Hydroxyethyl)-1-piperazinepropanesulfonic acid
HEPPS
EPPS
N-(2-Hydroxyethyl)-1-piperazinepropanesulfonic acid
N-(2-Hydroxyethyl)piperazine-N′-3-ethanesulfonic acid
3-[4-(2-Hydroxyethyl)-1-piperazinyl]propanesulfonic acid
N-(2-Hydroxyethyl)piperazine-N′-(3-propanesulfonic acid)
Identifiers:
SMILES:
O=S(=O)(O)CCCN1CCN(CCO)CC1
InChI:
InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)
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 | 252.34 g/mol | CAS Common Chemistry |
| 252.33599999999993 g/mol | RDKit | |
| 252.11437812 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/HEPPS_(buffer) | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCCN1CCN(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=OWXMKDGYPWMGEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | EPPS | CAS Common Chemistry |
| HEPPS (buffer) | CAS Common Chemistry | |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.08000000000001 Ų | RDKit |
| LogP | -1.1257999999999981 | RDKit |
| Molar Refractivity | 60.99840000000004 | RDKit |
