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

C8H18N2O4S — CID 3275884

IUPAC2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+]1CCN(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)
InChIKeyJKMHFZQWWAIEOD-UHFFFAOYSA-N
MW238.31 g/mol
LogP-3.28
Rot. Bonds5

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

2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate (PubChem CID 3275884) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate
PubChem CID3275884
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate
SMILESO=S(=O)([O-])CC[NH+]1CCN(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)
InChIKeyJKMHFZQWWAIEOD-UHFFFAOYSA-N
XLogP-3.28
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-3.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate (CID 3275884) is 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate is O=S(=O)([O-])CC[NH+]1CCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is JKMHFZQWWAIEOD-UHFFFAOYSA-N. 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).
What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate?
2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 238.31 g/mol, XLogP of -3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 3275884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).