4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid

C24H42O5S — CID 21470680

IUPAC4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C24H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h20-21H,2-19H2,1H3,(H,27,28,29)
InChIKeyYEIANIRORRCJQU-UHFFFAOYSA-N
MW442.66 g/mol
LogP6.57
Rot. Bonds18

About 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid

4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid (PubChem CID 21470680) has the molecular formula C24H42O5S and a molecular weight of 442.66 g/mol. Its IUPAC name is 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid.

Molecular Properties

Compound Name4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid
PubChem CID21470680
Molecular FormulaC24H42O5S
Molecular Weight442.66 g/mol
Exact Mass442.28
IUPAC Name4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C24H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h20-21H,2-19H2,1H3,(H,27,28,29)
InChIKeyYEIANIRORRCJQU-UHFFFAOYSA-N
XLogP6.57
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid?
The IUPAC name of 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid (CID 21470680) is 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid.
What is the SMILES notation for 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid?
The canonical SMILES for 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid is CCCCCCCCCCCCCCCCCCC1CC(=O)C(S(=O)(=O)O)=CC1=O.
What is the InChIKey of 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid?
The InChIKey is YEIANIRORRCJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h20-21H,2-19H2,1H3,(H,27,28,29).
What are the key properties of 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid?
4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid has a molecular weight of 442.66 g/mol, XLogP of 6.57, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecyl-3,6-dioxocyclohexene-1-sulfonic acid is sourced from PubChem (CID 21470680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).