2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile

C15H17F8NO4S — CID 87324493

IUPAC2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)C(F)C(F)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H17F8NO4S/c16-10(14(20,12(18)19)15(21,22)23)11(17)29(25,26)9(7-24)8-1-3-13(4-2-8)27-5-6-28-13/h8-12H,1-6H2
InChIKeyXIGHSECETOAUSR-UHFFFAOYSA-N
MW459.36 g/mol
LogP3.40
Rot. Bonds6

About 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile

2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile (PubChem CID 87324493) has the molecular formula C15H17F8NO4S and a molecular weight of 459.36 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile
PubChem CID87324493
Molecular FormulaC15H17F8NO4S
Molecular Weight459.36 g/mol
Exact Mass459.08
IUPAC Name2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)C(F)C(F)C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C15H17F8NO4S/c16-10(14(20,12(18)19)15(21,22)23)11(17)29(25,26)9(7-24)8-1-3-13(4-2-8)27-5-6-28-13/h8-12H,1-6H2
InChIKeyXIGHSECETOAUSR-UHFFFAOYSA-N
XLogP3.40
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile (CID 87324493) is 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile is N#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)C(F)C(F)C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile?
The InChIKey is XIGHSECETOAUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F8NO4S/c16-10(14(20,12(18)19)15(21,22)23)11(17)29(25,26)9(7-24)8-1-3-13(4-2-8)27-5-6-28-13/h8-12H,1-6H2.
What are the key properties of 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile?
2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile has a molecular weight of 459.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile is sourced from PubChem (CID 87324493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).