1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

C19H12F6O3S — CID 123158612

IUPAC1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)O2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6O3S/c20-17-19(24,25)29-16-9-11(3-8-15(16)28-17)14(27)7-6-13(26)10-1-4-12(5-2-10)18(21,22)23/h1-5,8-9,17H,6-7H2
InChIKeyPDEAJDPDBDOJQZ-UHFFFAOYSA-N
MW434.36 g/mol
LogP5.92
Rot. Bonds5

About 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 123158612) has the molecular formula C19H12F6O3S and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID123158612
Molecular FormulaC19H12F6O3S
Molecular Weight434.36 g/mol
Exact Mass434.04
IUPAC Name1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)O2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F6O3S/c20-17-19(24,25)29-16-9-11(3-8-15(16)28-17)14(27)7-6-13(26)10-1-4-12(5-2-10)18(21,22)23/h1-5,8-9,17H,6-7H2
InChIKeyPDEAJDPDBDOJQZ-UHFFFAOYSA-N
XLogP5.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.36
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

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Related Compounds

1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
1-(8-Acetylphenoxathiin-2-yl)ethanone
CID 467587
2-Acetylphenoxathiin
CID 515174
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320374
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78323856
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 78323858
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-phenylbutane-1,4-dione
CID 78324154
1-Phenoxathiin-2-ylpropan-1-one
CID 515179
2-Oxo-2-phenoxathiin-3-yl-acetaldehyde
CID 5272184
2-(7-Oxaldehydoylphenoxathiin-3-yl)-2-oxo-acetaldehyde
CID 5272185
2-Formylphenoxathin
CID 615047
Dimethyl-(2-oxo-2-phenoxathiin-2-yl-ethyl)sulfonium
CID 392080

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 123158612) is 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)O2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is PDEAJDPDBDOJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6O3S/c20-17-19(24,25)29-16-9-11(3-8-15(16)28-17)14(27)7-6-13(26)10-1-4-12(5-2-10)18(21,22)23/h1-5,8-9,17H,6-7H2.
What are the key properties of 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 434.36 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3-trifluoro-2H-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 123158612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).