3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one

C21H19FO5S — CID 18338180

IUPAC3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
SMILESCOOSc1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCOCC3)O2)cc1
InChIInChI=1S/C21H19FO5S/c1-24-27-28-17-7-5-14(6-8-17)19-18(15-3-2-4-16(22)13-15)20(23)21(26-19)9-11-25-12-10-21/h2-8,13H,9-12H2,1H3
InChIKeyARBJCRCQSHZNGF-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.43
Rot. Bonds5

About 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one

3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one (PubChem CID 18338180) has the molecular formula C21H19FO5S and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
PubChem CID18338180
Molecular FormulaC21H19FO5S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
SMILESCOOSc1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCOCC3)O2)cc1
InChIInChI=1S/C21H19FO5S/c1-24-27-28-17-7-5-14(6-8-17)19-18(15-3-2-4-16(22)13-15)20(23)21(26-19)9-11-25-12-10-21/h2-8,13H,9-12H2,1H3
InChIKeyARBJCRCQSHZNGF-UHFFFAOYSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
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4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
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4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
5-[[3-(3-fluorophenyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
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1-ethylsulfanyl-4-(3-fluorophenyl)benzene
CID 91658089
3-(3-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-N-methylbenzamide
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N-[4-(3-fluorophenyl)phenyl]-3-oxa-9-azaspiro[5.5]undecane-9-carboxamide
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2-(3-fluorophenyl)sulfanyl-7-oxaspiro[3.5]nonane-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one (CID 18338180) is 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one is COOSc1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCOCC3)O2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The InChIKey is ARBJCRCQSHZNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO5S/c1-24-27-28-17-7-5-14(6-8-17)19-18(15-3-2-4-16(22)13-15)20(23)21(26-19)9-11-25-12-10-21/h2-8,13H,9-12H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one has a molecular weight of 402.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 18338180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).