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

C14H14O4S — CID 68846809

IUPAC5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
SMILESCC1=CC=C(S(=O)(=O)C2=CC=C(C)CC2=O)C(=O)C1
InChIInChI=1S/C14H14O4S/c1-9-3-5-13(11(15)7-9)19(17,18)14-6-4-10(2)8-12(14)16/h3-6H,7-8H2,1-2H3
InChIKeyMLIATAZPOAKTJL-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.01
Rot. Bonds2

About 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one

5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one (PubChem CID 68846809) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
PubChem CID68846809
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one
SMILESCC1=CC=C(S(=O)(=O)C2=CC=C(C)CC2=O)C(=O)C1
InChIInChI=1S/C14H14O4S/c1-9-3-5-13(11(15)7-9)19(17,18)14-6-4-10(2)8-12(14)16/h3-6H,7-8H2,1-2H3
InChIKeyMLIATAZPOAKTJL-UHFFFAOYSA-N
XLogP2.01
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one (CID 68846809) is 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one is CC1=CC=C(S(=O)(=O)C2=CC=C(C)CC2=O)C(=O)C1.
What is the InChIKey of 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
The InChIKey is MLIATAZPOAKTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-3-5-13(11(15)7-9)19(17,18)14-6-4-10(2)8-12(14)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one?
5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one has a molecular weight of 278.33 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)sulfonylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 68846809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).