(4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one

C15H15F3O3S — CID 145279237

IUPAC(4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one
SMILESC=C(/C=C\C(=C)C1=CC=C(S(C)(=O)=O)CC1)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-10(4-5-11(2)14(19)15(16,17)18)12-6-8-13(9-7-12)22(3,20)21/h4-6,8H,1-2,7,9H2,3H3/b5-4-
InChIKeyVOLLMWMCSRWVHH-PLNGDYQASA-N
MW332.34 g/mol
LogP3.44
Rot. Bonds5

About (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one

(4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one (PubChem CID 145279237) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one.

Molecular Properties

Compound Name(4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one
PubChem CID145279237
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Name(4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one
SMILESC=C(/C=C\C(=C)C1=CC=C(S(C)(=O)=O)CC1)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-10(4-5-11(2)14(19)15(16,17)18)12-6-8-13(9-7-12)22(3,20)21/h4-6,8H,1-2,7,9H2,3H3/b5-4-
InChIKeyVOLLMWMCSRWVHH-PLNGDYQASA-N
XLogP3.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-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 (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one?
The IUPAC name of (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one (CID 145279237) is (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one.
What is the SMILES notation for (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one?
The canonical SMILES for (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one is C=C(/C=C\C(=C)C1=CC=C(S(C)(=O)=O)CC1)C(=O)C(F)(F)F.
What is the InChIKey of (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one?
The InChIKey is VOLLMWMCSRWVHH-PLNGDYQASA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-10(4-5-11(2)14(19)15(16,17)18)12-6-8-13(9-7-12)22(3,20)21/h4-6,8H,1-2,7,9H2,3H3/b5-4-.
What are the key properties of (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one?
(4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one has a molecular weight of 332.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1,1,1-trifluoro-3-methylidene-6-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)hepta-4,6-dien-2-one is sourced from PubChem (CID 145279237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).