2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid

C8H19N2O4S+ — CID 24941255

IUPAC2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CC[NH+](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-O
MW239.32 g/mol
LogP-2.93
Rot. Bonds5

About 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid

2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid (PubChem CID 24941255) has the molecular formula C8H19N2O4S+ and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid
PubChem CID24941255
Molecular FormulaC8H19N2O4S+
Molecular Weight239.32 g/mol
Exact Mass239.11
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid
SMILESO=S(=O)(O)CCN1CC[NH+](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-O
XLogP-2.93
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-2.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid (CID 24941255) is 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid is O=S(=O)(O)CCN1CC[NH+](CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid?
The InChIKey is JKMHFZQWWAIEOD-UHFFFAOYSA-O. 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-4-ium-1-yl]ethanesulfonic acid?
2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid has a molecular weight of 239.32 g/mol, XLogP of -2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonic acid is sourced from PubChem (CID 24941255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).