ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C21H20F4O3S — CID 144689520

IUPACethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESCC.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C19H14F4O3S.C2H6/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-2/h2-6,9-10H,7-8H2,1H3;1-2H3
InChIKeyQDPBVUHGYGTOQI-UHFFFAOYSA-N
MW428.45 g/mol
LogP6.54
Rot. Bonds5

About ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 144689520) has the molecular formula C21H20F4O3S and a molecular weight of 428.45 g/mol. Its IUPAC name is ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Nameethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID144689520
Molecular FormulaC21H20F4O3S
Molecular Weight428.45 g/mol
Exact Mass428.11
IUPAC Nameethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESCC.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1
InChIInChI=1S/C19H14F4O3S.C2H6/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-2/h2-6,9-10H,7-8H2,1H3;1-2H3
InChIKeyQDPBVUHGYGTOQI-UHFFFAOYSA-N
XLogP6.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(10,10-Dioxophenoxathiin-2-yl)ethanone
CID 515177
1-(8-Acetyl-10,10-dioxophenoxathiin-3-yl)ethanone
CID 10757764
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
4-Acetyl-2-(methylthio)phenyl benzoate
CID 13961060
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-Formylphenoxathin
CID 615047
Dimethyl-(2-oxo-2-phenoxathiin-2-yl-ethyl)sulfonium
CID 392080

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 144689520) is ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is CC.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.
What is the InChIKey of ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is QDPBVUHGYGTOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O3S.C2H6/c1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;1-2/h2-6,9-10H,7-8H2,1H3;1-2H3.
What are the key properties of ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 428.45 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 144689520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).