4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid

C24H40O5S — CID 57188807

IUPAC4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C24H40O5S/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/h19-20H,2-18H2,1H3,(H,27,28,29)
InChIKeyPEUVDZGENYDILP-UHFFFAOYSA-N
MW440.65 g/mol
LogP6.49
Rot. Bonds18

About 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid

4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid (PubChem CID 57188807) has the molecular formula C24H40O5S and a molecular weight of 440.65 g/mol. Its IUPAC name is 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
PubChem CID57188807
Molecular FormulaC24H40O5S
Molecular Weight440.65 g/mol
Exact Mass440.26
IUPAC Name4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C24H40O5S/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/h19-20H,2-18H2,1H3,(H,27,28,29)
InChIKeyPEUVDZGENYDILP-UHFFFAOYSA-N
XLogP6.49
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,6-Dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid
CID 18982703
4-(2-Methylprop-2-enyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
CID 21263555
4-Octadecyl-3,6-dioxocyclohexene-1-sulfonic acid
CID 21470680
5-Octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
CID 22766269
4-Octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
CID 23057787
6-Hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid
CID 23456836
Sodium 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate
CID 23700865
4-Octadecyl-2,5,6-trioxocyclohex-3-ene-1-sulfonic acid
CID 57125103
4-(3-Oxocyclohexen-1-yl)butane-1-sulfonic acid
CID 58052867
Sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
CID 87836313
4-(2-Methylprop-2-enoyl)-6-oxocyclohexa-1,3-diene-1-sulfonic acid
CID 87931555
(E)-18-oxodocos-9-ene-1-sulfonic acid
CID 87946088

Frequently Asked Questions

What is the IUPAC name of 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
The IUPAC name of 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid (CID 57188807) is 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
The canonical SMILES for 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid is CCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)=CC1=O.
What is the InChIKey of 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
The InChIKey is PEUVDZGENYDILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5S/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/h19-20H,2-18H2,1H3,(H,27,28,29).
What are the key properties of 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid has a molecular weight of 440.65 g/mol, XLogP of 6.49, 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-dioxocyclohexa-1,4-diene-1-sulfonic acid is sourced from PubChem (CID 57188807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).