(Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid

C13H25NO3S — CID 167245001

IUPAC(Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid
SMILESCCC/C=C(/CCCS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C13H25NO3S/c1-2-3-5-12(6-4-11-18(15,16)17)13-7-9-14-10-8-13/h5,13-14H,2-4,6-11H2,1H3,(H,15,16,17)/b12-5-
InChIKeyOYEXTRVXTVCGRN-XGICHPGQSA-N
MW275.41 g/mol
LogP2.38
Rot. Bonds7

About (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid

(Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid (PubChem CID 167245001) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name(Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid
PubChem CID167245001
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name(Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid
SMILESCCC/C=C(/CCCS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C13H25NO3S/c1-2-3-5-12(6-4-11-18(15,16)17)13-7-9-14-10-8-13/h5,13-14H,2-4,6-11H2,1H3,(H,15,16,17)/b12-5-
InChIKeyOYEXTRVXTVCGRN-XGICHPGQSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.38
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 (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid?
The IUPAC name of (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid (CID 167245001) is (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid.
What is the SMILES notation for (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid?
The canonical SMILES for (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid is CCC/C=C(/CCCS(=O)(=O)O)C1CCNCC1.
What is the InChIKey of (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid?
The InChIKey is OYEXTRVXTVCGRN-XGICHPGQSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-2-3-5-12(6-4-11-18(15,16)17)13-7-9-14-10-8-13/h5,13-14H,2-4,6-11H2,1H3,(H,15,16,17)/b12-5-.
What are the key properties of (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid?
(Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid has a molecular weight of 275.41 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-piperidin-4-yloct-4-ene-1-sulfonic acid is sourced from PubChem (CID 167245001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).