3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one

C21H18F2O5S — CID 18385955

IUPAC3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C3(CCOCC3)O2)cc1
InChIInChI=1S/C21H18F2O5S/c1-29(25,26)17-4-2-13(3-5-17)19-18(14-10-15(22)12-16(23)11-14)20(24)21(28-19)6-8-27-9-7-21/h2-5,10-12H,6-9H2,1H3
InChIKeyPOADZBPKFUNRTF-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.39
Rot. Bonds3

About 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one

3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one (PubChem CID 18385955) has the molecular formula C21H18F2O5S and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
PubChem CID18385955
Molecular FormulaC21H18F2O5S
Molecular Weight420.43 g/mol
Exact Mass420.08
IUPAC Name3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C3(CCOCC3)O2)cc1
InChIInChI=1S/C21H18F2O5S/c1-29(25,26)17-4-2-13(3-5-17)19-18(14-10-15(22)12-16(23)11-14)20(24)21(28-19)6-8-27-9-7-21/h2-5,10-12H,6-9H2,1H3
InChIKeyPOADZBPKFUNRTF-UHFFFAOYSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one (CID 18385955) is 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one is CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C3(CCOCC3)O2)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
The InChIKey is POADZBPKFUNRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O5S/c1-29(25,26)17-4-2-13(3-5-17)19-18(14-10-15(22)12-16(23)11-14)20(24)21(28-19)6-8-27-9-7-21/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one?
3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one has a molecular weight of 420.43 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-(4-methylsulfonylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 18385955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).