2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile

C15H18F7NO4S — CID 59378307

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F7NO4S/c16-13(14(17,18)19,15(20,21)22)5-8-28(24,25)11(9-23)10-1-3-12(4-2-10)26-6-7-27-12/h10-11H,1-8H2
InChIKeyJGZHASGCZJUFTB-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.45
Rot. Bonds5

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile (PubChem CID 59378307) has the molecular formula C15H18F7NO4S and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
PubChem CID59378307
Molecular FormulaC15H18F7NO4S
Molecular Weight441.37 g/mol
Exact Mass441.08
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F7NO4S/c16-13(14(17,18)19,15(20,21)22)5-8-28(24,25)11(9-23)10-1-3-12(4-2-10)26-6-7-27-12/h10-11H,1-8H2
InChIKeyJGZHASGCZJUFTB-UHFFFAOYSA-N
XLogP3.45
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile (CID 59378307) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile is N#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
The InChIKey is JGZHASGCZJUFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F7NO4S/c16-13(14(17,18)19,15(20,21)22)5-8-28(24,25)11(9-23)10-1-3-12(4-2-10)26-6-7-27-12/h10-11H,1-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile has a molecular weight of 441.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile is sourced from PubChem (CID 59378307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).