1-methoxypenta-2,4-diene-1-sulfonic acid

C6H10O4S — CID 123324786

IUPAC1-methoxypenta-2,4-diene-1-sulfonic acid
SMILESC=CC=CC(OC)S(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-3-4-5-6(10-2)11(7,8)9/h3-6H,1H2,2H3,(H,7,8,9)
InChIKeyGVSGLGFHYGEEIG-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.59
Rot. Bonds4

About 1-methoxypenta-2,4-diene-1-sulfonic acid

1-methoxypenta-2,4-diene-1-sulfonic acid (PubChem CID 123324786) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-methoxypenta-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name1-methoxypenta-2,4-diene-1-sulfonic acid
PubChem CID123324786
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name1-methoxypenta-2,4-diene-1-sulfonic acid
SMILESC=CC=CC(OC)S(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-3-4-5-6(10-2)11(7,8)9/h3-6H,1H2,2H3,(H,7,8,9)
InChIKeyGVSGLGFHYGEEIG-UHFFFAOYSA-N
XLogP0.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypenta-2,4-diene-1-sulfonic acid?
The IUPAC name of 1-methoxypenta-2,4-diene-1-sulfonic acid (CID 123324786) is 1-methoxypenta-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 1-methoxypenta-2,4-diene-1-sulfonic acid?
The canonical SMILES for 1-methoxypenta-2,4-diene-1-sulfonic acid is C=CC=CC(OC)S(=O)(=O)O.
What is the InChIKey of 1-methoxypenta-2,4-diene-1-sulfonic acid?
The InChIKey is GVSGLGFHYGEEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-3-4-5-6(10-2)11(7,8)9/h3-6H,1H2,2H3,(H,7,8,9).
What are the key properties of 1-methoxypenta-2,4-diene-1-sulfonic acid?
1-methoxypenta-2,4-diene-1-sulfonic acid has a molecular weight of 178.21 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypenta-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 123324786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).