8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane

C22H24F2O4S — CID 153404165

IUPAC8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane
SMILESCC(C1CCC2(CC1)OCCO2)S(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H24F2O4S/c1-15(16-8-10-22(11-9-16)27-12-13-28-22)29(25,26)19-5-2-17(3-6-19)20-7-4-18(23)14-21(20)24/h2-7,14-16H,8-13H2,1H3
InChIKeyCGXYXZVJQOCFTJ-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.73
Rot. Bonds4

About 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane

8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 153404165) has the molecular formula C22H24F2O4S and a molecular weight of 422.49 g/mol. Its IUPAC name is 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID153404165
Molecular FormulaC22H24F2O4S
Molecular Weight422.49 g/mol
Exact Mass422.14
IUPAC Name8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane
SMILESCC(C1CCC2(CC1)OCCO2)S(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H24F2O4S/c1-15(16-8-10-22(11-9-16)27-12-13-28-22)29(25,26)19-5-2-17(3-6-19)20-7-4-18(23)14-21(20)24/h2-7,14-16H,8-13H2,1H3
InChIKeyCGXYXZVJQOCFTJ-UHFFFAOYSA-N
XLogP4.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,5-Difluorophenyl)-3-[4-(trifluoromethyl)phenyl]sulfonylhex-5-enyl]-1,3-dioxolane
CID 11554714
4-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344198
4-[[4-(2,5-Difluorophenyl)phenyl]sulfonylmethyl]cyclohexan-1-ol
CID 58344231
8-Methyl-8-(3-(trifluoromethyl)phenylsulfonyl)-1,4-dioxaspiro[4.5]decane
CID 67054745
8-(3-(Trifluoromethyl)phenylsulfonyl)-1,4-dioxaspiro[4.5]decane
CID 67054879
3-Propan-2-yl-2-[2-(trifluoromethyl)phenyl]sulfonyl-5,8-dioxaspiro[3.4]octane
CID 67054905
8-[4-(Trifluoromethyl)phenyl]sulfonyl-1,4-dioxaspiro[4.5]decane
CID 69194000
2-[1-[2-(2,4-Difluorophenyl)oxiran-2-yl]ethylsulfanylmethyl]-2-(4-methylsulfonylphenyl)-1,3-dioxolane
CID 139706500
(5R)-5-(2-fluorophenyl)sulfonyl-6-(4-propan-2-ylphenyl)sulfonyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 140479696
4-(2,5-Difluorophenyl)-2-ethoxy-4-(4-methylphenyl)sulfonylbutan-2-ol
CID 142260279
4-[4-(1,4-Dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
CID 146397627
8-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397633

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane (CID 153404165) is 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane is CC(C1CCC2(CC1)OCCO2)S(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is CGXYXZVJQOCFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O4S/c1-15(16-8-10-22(11-9-16)27-12-13-28-22)29(25,26)19-5-2-17(3-6-19)20-7-4-18(23)14-21(20)24/h2-7,14-16H,8-13H2,1H3.
What are the key properties of 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane?
8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 422.49 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[4-(2,4-difluorophenyl)phenyl]sulfonylethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 153404165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).