2-piperazin-1-ylethyl ethanesulfonate

C8H18N2O3S — CID 18401418

IUPAC2-piperazin-1-ylethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCN1CCNCC1
InChIInChI=1S/C8H18N2O3S/c1-2-14(11,12)13-8-7-10-5-3-9-4-6-10/h9H,2-8H2,1H3
InChIKeyXNVBOYWLEDQVNN-UHFFFAOYSA-N
MW222.31 g/mol
LogP-0.74
Rot. Bonds5

About 2-piperazin-1-ylethyl ethanesulfonate

2-piperazin-1-ylethyl ethanesulfonate (PubChem CID 18401418) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-piperazin-1-ylethyl ethanesulfonate.

Molecular Properties

Compound Name2-piperazin-1-ylethyl ethanesulfonate
PubChem CID18401418
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name2-piperazin-1-ylethyl ethanesulfonate
SMILESCCS(=O)(=O)OCCN1CCNCC1
InChIInChI=1S/C8H18N2O3S/c1-2-14(11,12)13-8-7-10-5-3-9-4-6-10/h9H,2-8H2,1H3
InChIKeyXNVBOYWLEDQVNN-UHFFFAOYSA-N
XLogP-0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-piperazin-1-ylethyl ethanesulfonate?
The IUPAC name of 2-piperazin-1-ylethyl ethanesulfonate (CID 18401418) is 2-piperazin-1-ylethyl ethanesulfonate.
What is the SMILES notation for 2-piperazin-1-ylethyl ethanesulfonate?
The canonical SMILES for 2-piperazin-1-ylethyl ethanesulfonate is CCS(=O)(=O)OCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethyl ethanesulfonate?
The InChIKey is XNVBOYWLEDQVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O3S/c1-2-14(11,12)13-8-7-10-5-3-9-4-6-10/h9H,2-8H2,1H3.
What are the key properties of 2-piperazin-1-ylethyl ethanesulfonate?
2-piperazin-1-ylethyl ethanesulfonate has a molecular weight of 222.31 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethyl ethanesulfonate is sourced from PubChem (CID 18401418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).