5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid

C16H24O5S — CID 121332463

IUPAC5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCC(=O)C1=CC=CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C16H24O5S/c1-2-3-4-5-6-7-8-11-14(17)13-10-9-12-15(16(13)18)22(19,20)21/h9-10,12,15H,2-8,11H2,1H3,(H,19,20,21)
InChIKeyKQTKPQXWTBQNPQ-UHFFFAOYSA-N
MW328.43 g/mol
LogP3.02
Rot. Bonds10

About 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid

5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 121332463) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID121332463
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Name5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCCC(=O)C1=CC=CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C16H24O5S/c1-2-3-4-5-6-7-8-11-14(17)13-10-9-12-15(16(13)18)22(19,20)21/h9-10,12,15H,2-8,11H2,1H3,(H,19,20,21)
InChIKeyKQTKPQXWTBQNPQ-UHFFFAOYSA-N
XLogP3.02
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic 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-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid (CID 121332463) is 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid is CCCCCCCCCC(=O)C1=CC=CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is KQTKPQXWTBQNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S/c1-2-3-4-5-6-7-8-11-14(17)13-10-9-12-15(16(13)18)22(19,20)21/h9-10,12,15H,2-8,11H2,1H3,(H,19,20,21).
What are the key properties of 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 328.43 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 121332463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).