2-piperazin-1-ylethanesulfonic acid;hydrate

C6H16N2O4S — CID 155925929

IUPAC2-piperazin-1-ylethanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCN1CCNCC1
InChIInChI=1S/C6H14N2O3S.H2O/c9-12(10,11)6-5-8-3-1-7-2-4-8;/h7H,1-6H2,(H,9,10,11);1H2
InChIKeyXSYDQJQNYCIWGR-UHFFFAOYSA-N
MW212.27 g/mol
LogP-2.05
Rot. Bonds3

About 2-piperazin-1-ylethanesulfonic acid;hydrate

2-piperazin-1-ylethanesulfonic acid;hydrate (PubChem CID 155925929) has the molecular formula C6H16N2O4S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-piperazin-1-ylethanesulfonic acid;hydrate.

Molecular Properties

Compound Name2-piperazin-1-ylethanesulfonic acid;hydrate
PubChem CID155925929
Molecular FormulaC6H16N2O4S
Molecular Weight212.27 g/mol
Exact Mass212.08
IUPAC Name2-piperazin-1-ylethanesulfonic acid;hydrate
SMILESO.O=S(=O)(O)CCN1CCNCC1
InChIInChI=1S/C6H14N2O3S.H2O/c9-12(10,11)6-5-8-3-1-7-2-4-8;/h7H,1-6H2,(H,9,10,11);1H2
InChIKeyXSYDQJQNYCIWGR-UHFFFAOYSA-N
XLogP-2.05
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-2.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-piperazin-1-ylethanesulfonic acid;hydrate 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-piperazin-1-ylethanesulfonic acid;hydrate?
The IUPAC name of 2-piperazin-1-ylethanesulfonic acid;hydrate (CID 155925929) is 2-piperazin-1-ylethanesulfonic acid;hydrate.
What is the SMILES notation for 2-piperazin-1-ylethanesulfonic acid;hydrate?
The canonical SMILES for 2-piperazin-1-ylethanesulfonic acid;hydrate is O.O=S(=O)(O)CCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethanesulfonic acid;hydrate?
The InChIKey is XSYDQJQNYCIWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S.H2O/c9-12(10,11)6-5-8-3-1-7-2-4-8;/h7H,1-6H2,(H,9,10,11);1H2.
What are the key properties of 2-piperazin-1-ylethanesulfonic acid;hydrate?
2-piperazin-1-ylethanesulfonic acid;hydrate has a molecular weight of 212.27 g/mol, XLogP of -2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethanesulfonic acid;hydrate is sourced from PubChem (CID 155925929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).