ethyl penta-1,4-diene-3-sulfonate

C7H12O3S — CID 54403611

IUPACethyl penta-1,4-diene-3-sulfonate
SMILESC=CC(C=C)S(=O)(=O)OCC
InChIInChI=1S/C7H12O3S/c1-4-7(5-2)11(8,9)10-6-3/h4-5,7H,1-2,6H2,3H3
InChIKeyVPDLXQSZSDMHQL-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.09
Rot. Bonds5

About ethyl penta-1,4-diene-3-sulfonate

ethyl penta-1,4-diene-3-sulfonate (PubChem CID 54403611) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl penta-1,4-diene-3-sulfonate.

Molecular Properties

Compound Nameethyl penta-1,4-diene-3-sulfonate
PubChem CID54403611
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl penta-1,4-diene-3-sulfonate
SMILESC=CC(C=C)S(=O)(=O)OCC
InChIInChI=1S/C7H12O3S/c1-4-7(5-2)11(8,9)10-6-3/h4-5,7H,1-2,6H2,3H3
InChIKeyVPDLXQSZSDMHQL-UHFFFAOYSA-N
XLogP1.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl penta-1,4-diene-3-sulfonate?
The IUPAC name of ethyl penta-1,4-diene-3-sulfonate (CID 54403611) is ethyl penta-1,4-diene-3-sulfonate.
What is the SMILES notation for ethyl penta-1,4-diene-3-sulfonate?
The canonical SMILES for ethyl penta-1,4-diene-3-sulfonate is C=CC(C=C)S(=O)(=O)OCC.
What is the InChIKey of ethyl penta-1,4-diene-3-sulfonate?
The InChIKey is VPDLXQSZSDMHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-7(5-2)11(8,9)10-6-3/h4-5,7H,1-2,6H2,3H3.
What are the key properties of ethyl penta-1,4-diene-3-sulfonate?
ethyl penta-1,4-diene-3-sulfonate has a molecular weight of 176.24 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl penta-1,4-diene-3-sulfonate is sourced from PubChem (CID 54403611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).