2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane

C20H18F6O4S — CID 89393947

IUPAC2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(C2OCC(c3ccccc3)CO2)cc1
InChIInChI=1S/C20H18F6O4S/c1-18(21,22)19(23,24)20(25,26)31(27,28)16-9-7-14(8-10-16)17-29-11-15(12-30-17)13-5-3-2-4-6-13/h2-10,15,17H,11-12H2,1H3
InChIKeyADMCWFGJAKUVFA-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.17
Rot. Bonds6

About 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane

2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane (PubChem CID 89393947) has the molecular formula C20H18F6O4S and a molecular weight of 468.42 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane
PubChem CID89393947
Molecular FormulaC20H18F6O4S
Molecular Weight468.42 g/mol
Exact Mass468.08
IUPAC Name2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(C2OCC(c3ccccc3)CO2)cc1
InChIInChI=1S/C20H18F6O4S/c1-18(21,22)19(23,24)20(25,26)31(27,28)16-9-7-14(8-10-16)17-29-11-15(12-30-17)13-5-3-2-4-6-13/h2-10,15,17H,11-12H2,1H3
InChIKeyADMCWFGJAKUVFA-UHFFFAOYSA-N
XLogP5.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane (CID 89393947) is 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1ccc(C2OCC(c3ccccc3)CO2)cc1.
What is the InChIKey of 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane?
The InChIKey is ADMCWFGJAKUVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O4S/c1-18(21,22)19(23,24)20(25,26)31(27,28)16-9-7-14(8-10-16)17-29-11-15(12-30-17)13-5-3-2-4-6-13/h2-10,15,17H,11-12H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane?
2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane has a molecular weight of 468.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3-hexafluorobutylsulfonyl)phenyl]-5-phenyl-1,3-dioxane is sourced from PubChem (CID 89393947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).