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Molecule
Hepes
CAS: 7365-45-9 · C8H18N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7365-45-9
- Molecular Formula
- C8H18N2O4S
- Molecular Mass
- 238.31 g/mol
Identifiers
CAS Registry Number
7365-45-9
SMILES
O=S(=O)(O)CCN1CCN(CCO)CC1
InChI Key
JKMHFZQWWAIEOD-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O4S/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
- Hepes Synonym
- 1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)- Synonym
- 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid Synonym
- HEPES Synonym
- N-2-Hydroxyethylpiperazino-N′-2-ethanesulfonic acid Synonym
- N-(2-Hydroxyethyl)piperazine-N′-2-ethanesulfonic acid Synonym
- N-(2-Hydroxyethyl)piperazine-N′-2′-ethanesulfonic acid Synonym
- 1-[4-(2-Hydroxyethyl)-1-piperazinyl]ethane-2-sulfonic acid Synonym
- 2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulfonic acid Synonym
- N-(2-Hydroxyethyl)piperazine-N′-ethanesulfonic acid Synonym
- 2-[4-(2-Hydroxyethyl)piperazinyl]ethanesulfonic acid Synonym
- N′-2-Hydroxyethylpiperazine-N-2-ethanesulfonic acid Synonym
- WAS 13 Synonym
- TVZ 7 Synonym
- NSC 166663 Synonym
- N′-(2-Hydroxyethyl)piperazine-N-(2-ethanesulfonic acid) Synonym
- 4-(2-Hydroxyethyl)piperazine-1-(2-ethanesulfonic acid) Synonym
- 2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.31 g/mol | CAS Common Chemistry |
| 238.30899999999994 g/mol | RDKit | |
| 238.309 g/mol | RDKit | |
| 238.302 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/HEPES | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCN1CCN(CCO)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O4S/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=JKMHFZQWWAIEOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C | CAS Common Chemistry |
| Name | 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid | CAS Common Chemistry |
| HEPES | CAS Common Chemistry | |
| Heavy Atom Count | 15 | 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 | -1.5158999999999976 | RDKit |
| -1.5159 | RDKit | |
| Molar Refractivity | 56.381400000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 238.098728056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 238.31 g/mol. Edit any field — others recompute live.
