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

C8H18N2O4S — CID 175242673

IUPAC[1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate
SMILESCCS(=O)(=O)OC1CNCCN1CCO
InChIInChI=1S/C8H18N2O4S/c1-2-15(12,13)14-8-7-9-3-4-10(8)5-6-11/h8-9,11H,2-7H2,1H3
InChIKeyXGRIQJOZXQVOAA-UHFFFAOYSA-N
MW238.31 g/mol
LogP-1.42
Rot. Bonds5

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

[1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate (PubChem CID 175242673) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate
PubChem CID175242673
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name[1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate
SMILESCCS(=O)(=O)OC1CNCCN1CCO
InChIInChI=1S/C8H18N2O4S/c1-2-15(12,13)14-8-7-9-3-4-10(8)5-6-11/h8-9,11H,2-7H2,1H3
InChIKeyXGRIQJOZXQVOAA-UHFFFAOYSA-N
XLogP-1.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate?
The IUPAC name of [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate (CID 175242673) is [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate.
What is the SMILES notation for [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate?
The canonical SMILES for [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate is CCS(=O)(=O)OC1CNCCN1CCO.
What is the InChIKey of [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate?
The InChIKey is XGRIQJOZXQVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-2-15(12,13)14-8-7-9-3-4-10(8)5-6-11/h8-9,11H,2-7H2,1H3.
What are the key properties of [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate?
[1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate has a molecular weight of 238.31 g/mol, XLogP of -1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)piperazin-2-yl] ethanesulfonate is sourced from PubChem (CID 175242673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).