sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate

C8H17N2NaO4S — CID 2724248

IUPACsodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1
InChIKeyRDZTWEVXRGYCFV-UHFFFAOYSA-M
MW260.29 g/mol
LogP-4.85
Rot. Bonds5

About sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate

sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 2724248) has the molecular formula C8H17N2NaO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
PubChem CID2724248
Molecular FormulaC8H17N2NaO4S
Molecular Weight260.29 g/mol
Exact Mass260.08
IUPAC Namesodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+]
InChIInChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1
InChIKeyRDZTWEVXRGYCFV-UHFFFAOYSA-M
XLogP-4.85
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-4.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid
CID 23831
Hepps
CID 85255
1,4-Piperazinedipropanesulfonic acid, beta1,beta4-dihydroxy-
CID 109211
1-Piperazinepropanesulfonic acid, beta-hydroxy-4-(2-hydroxyethyl)-
CID 100205
2-[4-(2-Hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate
CID 23830
Hepbs
CID 9965191
HEPPSO hydrate
CID 20055623
2-[4-(2-Hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate
CID 3275884
N-(2-Hydroxyethyl)piperazine-N'-(2-hydroxypropanesulfonic acid)
CID 23706675
N-2-hydroxyethylpiperazine-N'-ethanesulfenic acid
CID 56951873
2-[4-(2-Hydroxyethyl)piperazin-1-yl]ethanesulfonate
CID 3725082
[4-(2-Hydroxyethyl)-1-piperazinyl]ethanesulfonic acid
CID 18457607

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (CID 2724248) is sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is O=S(=O)([O-])CCN1CCN(CCO)CC1.[Na+].
What is the InChIKey of sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is RDZTWEVXRGYCFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18N2O4S.Na/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14;/h11H,1-8H2,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 260.29 g/mol, XLogP of -4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 2724248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).