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

C6H10O5S — CID 91509866

IUPAC2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid
SMILESCOC(=O)C=CC(C)(O)S(=O)O
InChIInChI=1S/C6H10O5S/c1-6(8,12(9)10)4-3-5(7)11-2/h3-4,8H,1-2H3,(H,9,10)
InChIKeyPZLNQODMHDQNPZ-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.35
Rot. Bonds3

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

2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid (PubChem CID 91509866) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid
PubChem CID91509866
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid
SMILESCOC(=O)C=CC(C)(O)S(=O)O
InChIInChI=1S/C6H10O5S/c1-6(8,12(9)10)4-3-5(7)11-2/h3-4,8H,1-2H3,(H,9,10)
InChIKeyPZLNQODMHDQNPZ-UHFFFAOYSA-N
XLogP-0.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid?
The IUPAC name of 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid (CID 91509866) is 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid.
What is the SMILES notation for 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid?
The canonical SMILES for 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid is COC(=O)C=CC(C)(O)S(=O)O.
What is the InChIKey of 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid?
The InChIKey is PZLNQODMHDQNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-6(8,12(9)10)4-3-5(7)11-2/h3-4,8H,1-2H3,(H,9,10).
What are the key properties of 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid?
2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid has a molecular weight of 194.21 g/mol, XLogP of -0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-5-oxopent-3-ene-2-sulfinic acid is sourced from PubChem (CID 91509866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).