5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid

C7H12O5S — CID 90987804

IUPAC5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid
SMILESCCOC(=O)C=CC(C)(O)S(=O)O
InChIInChI=1S/C7H12O5S/c1-3-12-6(8)4-5-7(2,9)13(10)11/h4-5,9H,3H2,1-2H3,(H,10,11)
InChIKeyZQRBLFSMNPCSDJ-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.04
Rot. Bonds4

About 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid

5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid (PubChem CID 90987804) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid.

Molecular Properties

Compound Name5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid
PubChem CID90987804
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid
SMILESCCOC(=O)C=CC(C)(O)S(=O)O
InChIInChI=1S/C7H12O5S/c1-3-12-6(8)4-5-7(2,9)13(10)11/h4-5,9H,3H2,1-2H3,(H,10,11)
InChIKeyZQRBLFSMNPCSDJ-UHFFFAOYSA-N
XLogP0.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
The IUPAC name of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid (CID 90987804) is 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid.
What is the SMILES notation for 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
The canonical SMILES for 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid is CCOC(=O)C=CC(C)(O)S(=O)O.
What is the InChIKey of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
The InChIKey is ZQRBLFSMNPCSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-3-12-6(8)4-5-7(2,9)13(10)11/h4-5,9H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid?
5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid has a molecular weight of 208.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-hydroxy-5-oxopent-3-ene-2-sulfinic acid is sourced from PubChem (CID 90987804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).