2-piperazin-2-ylethanesulfonic acid

C6H14N2O3S — CID 139968374

IUPAC2-piperazin-2-ylethanesulfonic acid
SMILESO=S(=O)(O)CCC1CNCCN1
InChIInChI=1S/C6H14N2O3S/c9-12(10,11)4-1-6-5-7-2-3-8-6/h6-8H,1-5H2,(H,9,10,11)
InChIKeyXZNWMDFRUWYHHY-UHFFFAOYSA-N
MW194.26 g/mol
LogP-1.17
Rot. Bonds3

About 2-piperazin-2-ylethanesulfonic acid

2-piperazin-2-ylethanesulfonic acid (PubChem CID 139968374) has the molecular formula C6H14N2O3S and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-piperazin-2-ylethanesulfonic acid.

Molecular Properties

Compound Name2-piperazin-2-ylethanesulfonic acid
PubChem CID139968374
Molecular FormulaC6H14N2O3S
Molecular Weight194.26 g/mol
Exact Mass194.07
IUPAC Name2-piperazin-2-ylethanesulfonic acid
SMILESO=S(=O)(O)CCC1CNCCN1
InChIInChI=1S/C6H14N2O3S/c9-12(10,11)4-1-6-5-7-2-3-8-6/h6-8H,1-5H2,(H,9,10,11)
InChIKeyXZNWMDFRUWYHHY-UHFFFAOYSA-N
XLogP-1.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 5-1.17
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-piperazin-2-ylethanesulfonic acid?
The IUPAC name of 2-piperazin-2-ylethanesulfonic acid (CID 139968374) is 2-piperazin-2-ylethanesulfonic acid.
What is the SMILES notation for 2-piperazin-2-ylethanesulfonic acid?
The canonical SMILES for 2-piperazin-2-ylethanesulfonic acid is O=S(=O)(O)CCC1CNCCN1.
What is the InChIKey of 2-piperazin-2-ylethanesulfonic acid?
The InChIKey is XZNWMDFRUWYHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O3S/c9-12(10,11)4-1-6-5-7-2-3-8-6/h6-8H,1-5H2,(H,9,10,11).
What are the key properties of 2-piperazin-2-ylethanesulfonic acid?
2-piperazin-2-ylethanesulfonic acid has a molecular weight of 194.26 g/mol, XLogP of -1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-2-ylethanesulfonic acid is sourced from PubChem (CID 139968374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).