4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid

C15H13F3O6S — CID 163274458

IUPAC4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C15H13F3O6S/c1-9(13(20)21)6-12(19)24-14(7-25(22,23)8-14)10-2-4-11(5-3-10)15(16,17)18/h2-5H,1,6-8H2,(H,20,21)
InChIKeyBMJOMVKKTVKDLQ-UHFFFAOYSA-N
MW378.32 g/mol
LogP1.90
Rot. Bonds5

About 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid

4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid (PubChem CID 163274458) has the molecular formula C15H13F3O6S and a molecular weight of 378.32 g/mol. Its IUPAC name is 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid
PubChem CID163274458
Molecular FormulaC15H13F3O6S
Molecular Weight378.32 g/mol
Exact Mass378.04
IUPAC Name4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C15H13F3O6S/c1-9(13(20)21)6-12(19)24-14(7-25(22,23)8-14)10-2-4-11(5-3-10)15(16,17)18/h2-5H,1,6-8H2,(H,20,21)
InChIKeyBMJOMVKKTVKDLQ-UHFFFAOYSA-N
XLogP1.90
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
CID 163274478
4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274431
2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
CID 163274480
4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274469
3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
CID 167462540
1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
CID 163274363
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
CID 167462554
2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]propyl]amino]butanoic acid
CID 166098884
2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537735
2-[[2-chloro-4-(trifluoromethyl)anilino]methyl]prop-2-enoic acid
CID 103250837
3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
CID 127263565
3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid
CID 121318402

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid (CID 163274458) is 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)OC1(c2ccc(C(F)(F)F)cc2)CS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid?
The InChIKey is BMJOMVKKTVKDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O6S/c1-9(13(20)21)6-12(19)24-14(7-25(22,23)8-14)10-2-4-11(5-3-10)15(16,17)18/h2-5H,1,6-8H2,(H,20,21).
What are the key properties of 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid?
4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid has a molecular weight of 378.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 163274458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).