1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

C18H12F4O4S — CID 162572612

IUPAC1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H12F4O4S/c19-17(20)18(21,22)27-16-9-10(5-8-15(16)26-17)12(23)6-7-14(25)11-3-1-2-4-13(11)24/h1-5,8-9,24H,6-7H2
InChIKeyMPPQMBKFRZISJP-UHFFFAOYSA-N
MW400.35 g/mol
LogP4.91
Rot. Bonds5

About 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione

1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (PubChem CID 162572612) has the molecular formula C18H12F4O4S and a molecular weight of 400.35 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
PubChem CID162572612
Molecular FormulaC18H12F4O4S
Molecular Weight400.35 g/mol
Exact Mass400.04
IUPAC Name1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
InChIInChI=1S/C18H12F4O4S/c19-17(20)18(21,22)27-16-9-10(5-8-15(16)26-17)12(23)6-7-14(25)11-3-1-2-4-13(11)24/h1-5,8-9,24H,6-7H2
InChIKeyMPPQMBKFRZISJP-UHFFFAOYSA-N
XLogP4.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione with MolForge

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Related Compounds

1-pyridazin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione
CID 90363707
4-hydroxy-4-pyrimidin-2-yl-1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butan-1-one
CID 162572590
1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363479
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
CID 90363480
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
1-(2,2-difluoro-3H-1,3-benzoxazol-6-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 162593739
1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322272
1-pyridin-4-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363467
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-4-(2-fluorophenyl)butane-1,4-dione
CID 78324457
1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
CID 144689380

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The IUPAC name of 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione (CID 162572612) is 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is O=C(CCC(=O)c1ccccc1O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
The InChIKey is MPPQMBKFRZISJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O4S/c19-17(20)18(21,22)27-16-9-10(5-8-15(16)26-17)12(23)6-7-14(25)11-3-1-2-4-13(11)24/h1-5,8-9,24H,6-7H2.
What are the key properties of 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione?
1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione has a molecular weight of 400.35 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione is sourced from PubChem (CID 162572612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).