5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one

C20H18O6S — CID 68652219

IUPAC5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one
SMILESC=C(C)C(=O)C1=CC=C(S(=O)(=O)C2=CC=C(C(=O)C(=C)C)CC2=O)C(=O)C1
InChIInChI=1S/C20H18O6S/c1-11(2)19(23)13-5-7-17(15(21)9-13)27(25,26)18-8-6-14(10-16(18)22)20(24)12(3)4/h5-8H,1,3,9-10H2,2,4H3
InChIKeyRYUQJTGWTJYLNO-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.26
Rot. Bonds6

About 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one

5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one (PubChem CID 68652219) has the molecular formula C20H18O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one
PubChem CID68652219
Molecular FormulaC20H18O6S
Molecular Weight386.43 g/mol
Exact Mass386.08
IUPAC Name5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one
SMILESC=C(C)C(=O)C1=CC=C(S(=O)(=O)C2=CC=C(C(=O)C(=C)C)CC2=O)C(=O)C1
InChIInChI=1S/C20H18O6S/c1-11(2)19(23)13-5-7-17(15(21)9-13)27(25,26)18-8-6-14(10-16(18)22)20(24)12(3)4/h5-8H,1,3,9-10H2,2,4H3
InChIKeyRYUQJTGWTJYLNO-UHFFFAOYSA-N
XLogP2.26
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one?
The IUPAC name of 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one (CID 68652219) is 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one is C=C(C)C(=O)C1=CC=C(S(=O)(=O)C2=CC=C(C(=O)C(=C)C)CC2=O)C(=O)C1.
What is the InChIKey of 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one?
The InChIKey is RYUQJTGWTJYLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6S/c1-11(2)19(23)13-5-7-17(15(21)9-13)27(25,26)18-8-6-14(10-16(18)22)20(24)12(3)4/h5-8H,1,3,9-10H2,2,4H3.
What are the key properties of 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one?
5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one has a molecular weight of 386.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enoyl)-2-[4-(2-methylprop-2-enoyl)-6-oxocyclohexa-1,3-dien-1-yl]sulfonylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 68652219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).