3-piperazin-1-ylpropane-1-sulfonic acid

C7H16N2O3S — CID 11971145

IUPAC3-piperazin-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCNCC1
InChIInChI=1S/C7H16N2O3S/c10-13(11,12)7-1-4-9-5-2-8-3-6-9/h8H,1-7H2,(H,10,11,12)
InChIKeyQGZSANLMUAESBT-UHFFFAOYSA-N
MW208.28 g/mol
LogP-0.83
Rot. Bonds4

About 3-piperazin-1-ylpropane-1-sulfonic acid

3-piperazin-1-ylpropane-1-sulfonic acid (PubChem CID 11971145) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3-piperazin-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-piperazin-1-ylpropane-1-sulfonic acid
PubChem CID11971145
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name3-piperazin-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCNCC1
InChIInChI=1S/C7H16N2O3S/c10-13(11,12)7-1-4-9-5-2-8-3-6-9/h8H,1-7H2,(H,10,11,12)
InChIKeyQGZSANLMUAESBT-UHFFFAOYSA-N
XLogP-0.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
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 3-piperazin-1-ylpropane-1-sulfonic acid?
The IUPAC name of 3-piperazin-1-ylpropane-1-sulfonic acid (CID 11971145) is 3-piperazin-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for 3-piperazin-1-ylpropane-1-sulfonic acid?
The canonical SMILES for 3-piperazin-1-ylpropane-1-sulfonic acid is O=S(=O)(O)CCCN1CCNCC1.
What is the InChIKey of 3-piperazin-1-ylpropane-1-sulfonic acid?
The InChIKey is QGZSANLMUAESBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S/c10-13(11,12)7-1-4-9-5-2-8-3-6-9/h8H,1-7H2,(H,10,11,12).
What are the key properties of 3-piperazin-1-ylpropane-1-sulfonic acid?
3-piperazin-1-ylpropane-1-sulfonic acid has a molecular weight of 208.28 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 11971145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).