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Molecule
Pipes
CAS: 5625-37-6 · C8H18N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5625-37-6
- Molecular Formula
- C8H18N2O6S2
- Molecular Mass
- 302.37 g/mol
Identifiers
CAS Registry Number
5625-37-6
SMILES
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1
InChI Key
IHPYMWDTONKSCO-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
Names and Synonyms
- Pipes Synonym
- 1,4-Piperazinediethanesulfonic acid Synonym
- PIPES Synonym
- 1,4-Piperazinebis(ethanesulfonic acid) Synonym
- Piperazine-N,N′-bis(2-ethanesulfonic acid) Synonym
- NSC 157117 Synonym
- Piperazine-1,4-bis(2-ethanesulfonic acid) Synonym
- 2,2′-Piperazine-1,4-diyl-bis-ethanesulfonic acid Synonym
- 2-[4-(2-Sulfoethyl)piperazin-1-yl]ethanesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.37 g/mol | CAS Common Chemistry |
| 302.3740000000001 g/mol | RDKit | |
| 302.374 g/mol | RDKit | |
| 302.36 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/PIPES | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCN1CCN(CC1)CCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=IHPYMWDTONKSCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Piperazinediethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.22000000000001 Ų | RDKit |
| 115.22 Ų | RDKit | |
| LogP | -1.6203999999999965 | RDKit |
| -1.6204 | RDKit | |
| Molar Refractivity | 65.71120000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 302.060628296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 302.37 g/mol. Edit any field — others recompute live.
