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

C8H17N2O4S- — CID 3725082

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCO)CC1
InChIInChI=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)/p-1
InChIKeyJKMHFZQWWAIEOD-UHFFFAOYSA-M
MW237.30 g/mol
LogP-1.86
Rot. Bonds5

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

2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (PubChem CID 3725082) has the molecular formula C8H17N2O4S- and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
PubChem CID3725082
Molecular FormulaC8H17N2O4S-
Molecular Weight237.30 g/mol
Exact Mass237.09
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CCN1CCN(CCO)CC1
InChIInChI=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)/p-1
InChIKeyJKMHFZQWWAIEOD-UHFFFAOYSA-M
XLogP-1.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate (CID 3725082) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is O=S(=O)([O-])CCN1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
The InChIKey is JKMHFZQWWAIEOD-UHFFFAOYSA-M. The full InChI is 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)/p-1.
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate?
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate has a molecular weight of 237.30 g/mol, XLogP of -1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate is sourced from PubChem (CID 3725082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).