4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid

C8H14O6S — CID 22177281

IUPAC4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid
SMILESC=C(CCCS(=O)(=O)O)C(=O)OOCC
InChIInChI=1S/C8H14O6S/c1-3-13-14-8(9)7(2)5-4-6-15(10,11)12/h2-6H2,1H3,(H,10,11,12)
InChIKeyAQJNJEPLZOOKBY-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.71
Rot. Bonds7

About 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid

4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid (PubChem CID 22177281) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid.

Molecular Properties

Compound Name4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid
PubChem CID22177281
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid
SMILESC=C(CCCS(=O)(=O)O)C(=O)OOCC
InChIInChI=1S/C8H14O6S/c1-3-13-14-8(9)7(2)5-4-6-15(10,11)12/h2-6H2,1H3,(H,10,11,12)
InChIKeyAQJNJEPLZOOKBY-UHFFFAOYSA-N
XLogP0.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;4-propoxycarbonylpent-4-ene-1-sulfonic acid
CID 174777701
2-methylidene-5-sulfopentanoic acid
CID 158153220
3-(2-methylidenepentanoyloxy)propane-1-sulfonic acid
CID 157101468
2-methylprop-2-enoic acid;4-(3-sulfopropoxycarbonyl)pent-4-ene-1-sulfonic acid
CID 154927960
4-ethoxy-4-oxobutane-1-sulfonic acid
CID 87764562
2-methylidenehexanoyloxymethanesulfonic acid
CID 174638144
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
4-oxopentane-1-sulfonic acid
CID 58091797
4-chloro-4-oxobutane-1-sulfonic acid
CID 57151767
sodium 2-methylidene-9-sulfononanoate
CID 90302231
6-methoxy-4,5-dimethyl-6-oxohex-4-ene-1-sulfonic acid
CID 173131001
3-[ethyl(2-methylprop-2-enoyloxy)amino]propane-1-sulfonic acid
CID 87146950

Frequently Asked Questions

What is the IUPAC name of 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid?
The IUPAC name of 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid (CID 22177281) is 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid.
What is the SMILES notation for 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid?
The canonical SMILES for 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid is C=C(CCCS(=O)(=O)O)C(=O)OOCC.
What is the InChIKey of 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid?
The InChIKey is AQJNJEPLZOOKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-3-13-14-8(9)7(2)5-4-6-15(10,11)12/h2-6H2,1H3,(H,10,11,12).
What are the key properties of 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid?
4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid has a molecular weight of 238.26 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylperoxycarbonylpent-4-ene-1-sulfonic acid is sourced from PubChem (CID 22177281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).