4-piperidin-4-ylpent-4-ene-1-sulfonic acid

C10H19NO3S — CID 167244884

IUPAC4-piperidin-4-ylpent-4-ene-1-sulfonic acid
SMILESC=C(CCCS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C10H19NO3S/c1-9(3-2-8-15(12,13)14)10-4-6-11-7-5-10/h10-11H,1-8H2,(H,12,13,14)
InChIKeyHPMHMMDVRIBSBE-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.21
Rot. Bonds5

About 4-piperidin-4-ylpent-4-ene-1-sulfonic acid

4-piperidin-4-ylpent-4-ene-1-sulfonic acid (PubChem CID 167244884) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 4-piperidin-4-ylpent-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-piperidin-4-ylpent-4-ene-1-sulfonic acid
PubChem CID167244884
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name4-piperidin-4-ylpent-4-ene-1-sulfonic acid
SMILESC=C(CCCS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C10H19NO3S/c1-9(3-2-8-15(12,13)14)10-4-6-11-7-5-10/h10-11H,1-8H2,(H,12,13,14)
InChIKeyHPMHMMDVRIBSBE-UHFFFAOYSA-N
XLogP1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-4-ylpent-4-ene-1-sulfonic acid?
The IUPAC name of 4-piperidin-4-ylpent-4-ene-1-sulfonic acid (CID 167244884) is 4-piperidin-4-ylpent-4-ene-1-sulfonic acid.
What is the SMILES notation for 4-piperidin-4-ylpent-4-ene-1-sulfonic acid?
The canonical SMILES for 4-piperidin-4-ylpent-4-ene-1-sulfonic acid is C=C(CCCS(=O)(=O)O)C1CCNCC1.
What is the InChIKey of 4-piperidin-4-ylpent-4-ene-1-sulfonic acid?
The InChIKey is HPMHMMDVRIBSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-9(3-2-8-15(12,13)14)10-4-6-11-7-5-10/h10-11H,1-8H2,(H,12,13,14).
What are the key properties of 4-piperidin-4-ylpent-4-ene-1-sulfonic acid?
4-piperidin-4-ylpent-4-ene-1-sulfonic acid has a molecular weight of 233.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-4-ylpent-4-ene-1-sulfonic acid is sourced from PubChem (CID 167244884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).