3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one

C16H14O6S — CID 68880779

IUPAC3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=CC(=O)C(S(=O)(=O)C2C=CC(C(C)=O)=CC2=O)C=C1
InChIInChI=1S/C16H14O6S/c1-9(17)11-3-5-15(13(19)7-11)23(21,22)16-6-4-12(10(2)18)8-14(16)20/h3-8,15-16H,1-2H3
InChIKeyXXJAPEWKUVCZMO-UHFFFAOYSA-N
MW334.35 g/mol
LogP0.45
Rot. Bonds4

About 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one

3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one (PubChem CID 68880779) has the molecular formula C16H14O6S and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
PubChem CID68880779
Molecular FormulaC16H14O6S
Molecular Weight334.35 g/mol
Exact Mass334.05
IUPAC Name3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=CC(=O)C(S(=O)(=O)C2C=CC(C(C)=O)=CC2=O)C=C1
InChIInChI=1S/C16H14O6S/c1-9(17)11-3-5-15(13(19)7-11)23(21,22)16-6-4-12(10(2)18)8-14(16)20/h3-8,15-16H,1-2H3
InChIKeyXXJAPEWKUVCZMO-UHFFFAOYSA-N
XLogP0.45
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one (CID 68880779) is 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one is CC(=O)C1=CC(=O)C(S(=O)(=O)C2C=CC(C(C)=O)=CC2=O)C=C1.
What is the InChIKey of 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The InChIKey is XXJAPEWKUVCZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6S/c1-9(17)11-3-5-15(13(19)7-11)23(21,22)16-6-4-12(10(2)18)8-14(16)20/h3-8,15-16H,1-2H3.
What are the key properties of 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one has a molecular weight of 334.35 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-(4-acetyl-6-oxocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 68880779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).