PIPES
Athanor · official
C8H18N2O6S2 · 302.4 g/mol
IUPAC name: 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
Also called piperazine-N,N-bis(2-ethanesulfonic acid), Good buffer
Names and identifiers
- IUPAC name
- 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
- Synonyms
- piperazine-N,N-bis(2-ethanesulfonic acid), Good buffer, 1,4-Piperazinediethanesulfonic acid
+ 37 more
Piperazine-N,N'-bis(2-ethanesulfonic acid), 1,4-Piperazinebis(ethanesulfonic acid), G502H79V6L, NSC-157117, EINECS 227-057-6, PIPES [MI], NSC 157117, 2,2'-(Piperazine-1,4-diyl)bis(ethanesulphonic) acid, DTXSID8063965, Piperazine-N,N'-bis[2-ethanesulfonic acid], RefChem:863629, 1,4-piperazineethanesulfonate, DTXCID5042035, CHEBI:39033, 1,4Piperazinediethanesulfonic acid, 1,4-piperazinediethanesulphonic acid, 1,4-piperazinediethane sulfonic acid, 1,4Piperazinebis(ethanesulfonic acid), PiperazineN,N'bis(2ethanesulfonic acid), 2,2'(Piperazine1,4diyl)bis(ethanesulphonic) acid, piperazine-N,N'-bis(2-ethanesulfonic acid), sodium salt, 2,2'-(Piperazine-1,4-diyl)diethanesulfonic acid, 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid, MFCD00006159, 2,2'-piperazine-1,4-diylbisethanesulfonic acid, Piperazine-N,N-bis(2-ethanesulfonic acid), CHEBI:44933, NSC157117, disodium PIPES, NCGC00164485-01, AS-12650, CS-0015185, 2,2'-piperazine-1,4-diyldiethanesulfonic acid, 2,2'-(Piperazine-1,4-diyl)diethanesulfonicacid, C8H18N2O6S2, 1,4-Piperazinediethanesulfonic acid;1,4-Piperazine bis(ethanesulfonic acid);NSC 157117, 1,4-Piperazinediethanesulfonic acid(PIPES)
- Molecular formula
- C8H18N2O6S2
- Empirical formula
- C4H9NO3S
- Molecular weight
- 302.4 g/mol
- Exact mass
- 302.06063
- CAS number
- 5625-37-6
- PubChem CID
- 79723
- Canonical SMILES
- C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
- Isomeric SMILES
- C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
- 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)
- InChIKey
- IHPYMWDTONKSCO-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 18
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 2
- H-bond acceptors
- 6 computed here · PubChem 8
- Rotatable bonds
- 6
- TPSA (Ų)
- 115.2 computed here · PubChem 132
- Formal charge
- 0
- XLogP3
- -6.7 PubChem
- Complexity
- 397 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C31.78%
- H6.00%
- N9.26%
- O31.75%
- S21.21%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -1.62 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.3 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.33 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 302.37
- log P ≤ 5 (Crippen): -1.62
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 6
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
This chemical does not meet GHS hazard criteria for 96% (72 of 75) of all reports.[1]
Safety data sheets on the supplier’s page: abcr GmbH, VladaChem, TimTec.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase (Varian CFT-20)
- 13C NMRSpectraBase
- MS-MSHuman Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Positive) · NIST Mass Spectrometry Data Center (IT/ion trap)
- LC-MSMassBank Europe (UPLC Q-Tof Premier, Waters · LC-ESI-QTOF · POSITIVE) · MassBank Europe (TQD, Waters · LC-ESI-QQ · POSITIVE) · MassBank Europe (TQD, Waters · LC-ESI-QQ · POSITIVE) · MassBank Europe (TQD, Waters · LC-ESI-QQ · POSITIVE) · MassBank Europe (TQD, Waters · LC-ESI-QQ · NEGATIVE) · MassBank Europe (TQD, Waters · LC-ESI-QQ · NEGATIVE)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI)
- FTIRSpectraBase (KBr WAFER)
- ATR-IRSpectraBase
- RamanSpectraBase
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.