3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid

C21H34O5S — CID 18982703

IUPAC3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C21H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26/h16-17H,2-15H2,1H3,(H,24,25,26)
InChIKeyPFAZSIRGMWMZAT-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.32
Rot. Bonds15

About 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid

3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid (PubChem CID 18982703) has the molecular formula C21H34O5S and a molecular weight of 398.57 g/mol. Its IUPAC name is 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid
PubChem CID18982703
Molecular FormulaC21H34O5S
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C21H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26/h16-17H,2-15H2,1H3,(H,24,25,26)
InChIKeyPFAZSIRGMWMZAT-UHFFFAOYSA-N
XLogP5.32
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.32
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

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-Octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
CID 57188807
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 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid?
The IUPAC name of 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid (CID 18982703) is 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid.
What is the SMILES notation for 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid?
The canonical SMILES for 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid is CCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)O)=CC1=O.
What is the InChIKey of 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid?
The InChIKey is PFAZSIRGMWMZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26/h16-17H,2-15H2,1H3,(H,24,25,26).
What are the key properties of 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid?
3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid has a molecular weight of 398.57 g/mol, XLogP of 5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonic acid is sourced from PubChem (CID 18982703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).