sodium;3-oxopent-4-ene-1-sulfonate;hydrate

C5H9NaO5S — CID 139606529

IUPACsodium;3-oxopent-4-ene-1-sulfonate;hydrate
SMILESC=CC(=O)CCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C5H8O4S.Na.H2O/c1-2-5(6)3-4-10(7,8)9;;/h2H,1,3-4H2,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyKKOVADFLAMNZTP-UHFFFAOYSA-M
MW204.18 g/mol
LogP-4.14
Rot. Bonds4

About sodium;3-oxopent-4-ene-1-sulfonate;hydrate

sodium;3-oxopent-4-ene-1-sulfonate;hydrate (PubChem CID 139606529) has the molecular formula C5H9NaO5S and a molecular weight of 204.18 g/mol. Its IUPAC name is sodium;3-oxopent-4-ene-1-sulfonate;hydrate.

Molecular Properties

Compound Namesodium;3-oxopent-4-ene-1-sulfonate;hydrate
PubChem CID139606529
Molecular FormulaC5H9NaO5S
Molecular Weight204.18 g/mol
Exact Mass204.01
IUPAC Namesodium;3-oxopent-4-ene-1-sulfonate;hydrate
SMILESC=CC(=O)CCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C5H8O4S.Na.H2O/c1-2-5(6)3-4-10(7,8)9;;/h2H,1,3-4H2,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyKKOVADFLAMNZTP-UHFFFAOYSA-M
XLogP-4.14
TPSA105.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-4.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;3-oxopent-4-ene-1-sulfonate;hydrate?
The IUPAC name of sodium;3-oxopent-4-ene-1-sulfonate;hydrate (CID 139606529) is sodium;3-oxopent-4-ene-1-sulfonate;hydrate.
What is the SMILES notation for sodium;3-oxopent-4-ene-1-sulfonate;hydrate?
The canonical SMILES for sodium;3-oxopent-4-ene-1-sulfonate;hydrate is C=CC(=O)CCS(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;3-oxopent-4-ene-1-sulfonate;hydrate?
The InChIKey is KKOVADFLAMNZTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O4S.Na.H2O/c1-2-5(6)3-4-10(7,8)9;;/h2H,1,3-4H2,(H,7,8,9);;1H2/q;+1;/p-1.
What are the key properties of sodium;3-oxopent-4-ene-1-sulfonate;hydrate?
sodium;3-oxopent-4-ene-1-sulfonate;hydrate has a molecular weight of 204.18 g/mol, XLogP of -4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-oxopent-4-ene-1-sulfonate;hydrate is sourced from PubChem (CID 139606529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).