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

C15H22O5S — CID 121332464

IUPAC5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCC(=O)C1=CC=CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-6-7-10-13(16)12-9-8-11-14(15(12)17)21(18,19)20/h8-9,11,14H,2-7,10H2,1H3,(H,18,19,20)
InChIKeyFOJIOALIYCUOTC-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.63
Rot. Bonds9

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

5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 121332464) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
PubChem CID121332464
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCCCC(=O)C1=CC=CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C15H22O5S/c1-2-3-4-5-6-7-10-13(16)12-9-8-11-14(15(12)17)21(18,19)20/h8-9,11,14H,2-7,10H2,1H3,(H,18,19,20)
InChIKeyFOJIOALIYCUOTC-UHFFFAOYSA-N
XLogP2.63
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid (CID 121332464) is 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid is CCCCCCCCC(=O)C1=CC=CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is FOJIOALIYCUOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-2-3-4-5-6-7-10-13(16)12-9-8-11-14(15(12)17)21(18,19)20/h8-9,11,14H,2-7,10H2,1H3,(H,18,19,20).
What are the key properties of 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid?
5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonanoyl-6-oxocyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 121332464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).