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Molecule
Hepps (Buffer)
CAS: 16052-06-5 · C9H20N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16052-06-5
- Molecular Formula
- C9H20N2O4S
- Molecular Mass
- 252.34 g/mol
Identifiers
CAS Registry Number
16052-06-5
SMILES
O=S(=O)(O)CCCN1CCN(CCO)CC1
InChI Key
OWXMKDGYPWMGEB-UHFFFAOYSA-N
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)
Names and Synonyms
- Hepps (Buffer) Synonym
- 1-Piperazinepropanesulfonic acid, 4-(2-hydroxyethyl)- Synonym
- 4-(2-Hydroxyethyl)-1-piperazinepropanesulfonic acid Synonym
- HEPPS Synonym
- EPPS Synonym
- N-(2-Hydroxyethyl)-1-piperazinepropanesulfonic acid Synonym
- N-(2-Hydroxyethyl)piperazine-N′-3-ethanesulfonic acid Synonym
- 3-[4-(2-Hydroxyethyl)-1-piperazinyl]propanesulfonic acid Synonym
- N-(2-Hydroxyethyl)piperazine-N′-(3-propanesulfonic acid) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.34 g/mol | CAS Common Chemistry |
| 252.33599999999993 g/mol | RDKit | |
| 252.336 g/mol | RDKit | |
| 252.329 g/mol | chempirical lib | |
| 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 |
| 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 |
| 81.08 Ų | RDKit | |
| LogP | -1.1257999999999981 | RDKit |
| -1.1258 | RDKit | |
| Molar Refractivity | 60.99840000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 252.11437812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 252.34 g/mol. Edit any field — others recompute live.
