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

C21H19FO5S — CID 18385587

IUPAC3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCOCC3)O2)cc1
InChIInChI=1S/C21H19FO5S/c1-28(24,25)17-7-5-14(6-8-17)19-18(15-3-2-4-16(22)13-15)20(23)21(27-19)9-11-26-12-10-21/h2-8,13H,9-12H2,1H3
InChIKeyJLOWVLSORWMFFQ-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.25
Rot. Bonds3

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

3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one (PubChem CID 18385587) has the molecular formula C21H19FO5S and a molecular weight of 402.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
PubChem CID18385587
Molecular FormulaC21H19FO5S
Molecular Weight402.44 g/mol
Exact Mass402.09
IUPAC Name3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCOCC3)O2)cc1
InChIInChI=1S/C21H19FO5S/c1-28(24,25)17-7-5-14(6-8-17)19-18(15-3-2-4-16(22)13-15)20(23)21(27-19)9-11-26-12-10-21/h2-8,13H,9-12H2,1H3
InChIKeyJLOWVLSORWMFFQ-UHFFFAOYSA-N
XLogP3.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Polmacoxib
CID 9841854
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9841715
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-p-tolyl-pyran-4-one
CID 9863426
2,2-Dimethyl-5-(4-methylsulfonylphenyl)-4-phenylfuran-3-one
CID 9884461
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-phenyl-pyran-4-one
CID 9927909
3-(3-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9928728
2-(4-Methanesulfonyl-phenyl)-6-methyl-3-(4-trifluoromethyl-phenyl)-pyran-4-one
CID 9931274
3-(2-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9950666
2,2-dimethyl-4-(3-fluorophenyl)-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9950762

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one (CID 18385587) is 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one is CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCOCC3)O2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The InChIKey is JLOWVLSORWMFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO5S/c1-28(24,25)17-7-5-14(6-8-17)19-18(15-3-2-4-16(22)13-15)20(23)21(27-19)9-11-26-12-10-21/h2-8,13H,9-12H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one has a molecular weight of 402.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 18385587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).