5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one

C28H42O4S — CID 22766269

IUPAC5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
SMILESCCCCCCCCC1=CC(S(=O)(=O)C2=CC(=O)CC(CCCCCCCC)=C2)=CC(=O)C1
InChIInChI=1S/C28H42O4S/c1-3-5-7-9-11-13-15-23-17-25(29)21-27(19-23)33(31,32)28-20-24(18-26(30)22-28)16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyPGAMXTSFZYLTIB-UHFFFAOYSA-N
MW474.71 g/mol
LogP7.47
Rot. Bonds16

About 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one

5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one (PubChem CID 22766269) has the molecular formula C28H42O4S and a molecular weight of 474.71 g/mol. Its IUPAC name is 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
PubChem CID22766269
Molecular FormulaC28H42O4S
Molecular Weight474.71 g/mol
Exact Mass474.28
IUPAC Name5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
SMILESCCCCCCCCC1=CC(S(=O)(=O)C2=CC(=O)CC(CCCCCCCC)=C2)=CC(=O)C1
InChIInChI=1S/C28H42O4S/c1-3-5-7-9-11-13-15-23-17-25(29)21-27(19-23)33(31,32)28-20-24(18-26(30)22-28)16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3
InChIKeyPGAMXTSFZYLTIB-UHFFFAOYSA-N
XLogP7.47
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one (CID 22766269) is 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one is CCCCCCCCC1=CC(S(=O)(=O)C2=CC(=O)CC(CCCCCCCC)=C2)=CC(=O)C1.
What is the InChIKey of 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The InChIKey is PGAMXTSFZYLTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4S/c1-3-5-7-9-11-13-15-23-17-25(29)21-27(19-23)33(31,32)28-20-24(18-26(30)22-28)16-14-12-10-8-6-4-2/h19-22H,3-18H2,1-2H3.
What are the key properties of 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one has a molecular weight of 474.71 g/mol, XLogP of 7.47, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-3-(5-octyl-3-oxocyclohexa-1,5-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 22766269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).