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

C14H18F5NO4S — CID 59378294

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F5NO4S/c15-13(16,14(17,18)19)5-8-25(21,22)11(9-20)10-1-3-12(4-2-10)23-6-7-24-12/h10-11H,1-8H2
InChIKeyLVAKQXIRNGXOEJ-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.81
Rot. Bonds5

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

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile (PubChem CID 59378294) has the molecular formula C14H18F5NO4S and a molecular weight of 391.36 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile
PubChem CID59378294
Molecular FormulaC14H18F5NO4S
Molecular Weight391.36 g/mol
Exact Mass391.09
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C14H18F5NO4S/c15-13(16,14(17,18)19)5-8-25(21,22)11(9-20)10-1-3-12(4-2-10)23-6-7-24-12/h10-11H,1-8H2
InChIKeyLVAKQXIRNGXOEJ-UHFFFAOYSA-N
XLogP2.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3,3,3-Trifluoropropylsulfonylmethyl)-1,4-dioxaspiro[4.5]decane
CID 53253002
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
CID 59378269
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
CID 59378277
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylacetonitrile
CID 59378307
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 59378309
2-(1,4-Dioxaspiro[4.5]dec-8-yl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 67251467
2-[3-(Difluoromethyl)-1,2,3,4,4,4-hexafluorobutyl]sulfonyl-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetonitrile
CID 87324493
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylacetonitrile
CID 89209889
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfanyl)acetonitrile
CID 145543761
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(4,4,4-trifluorobutylsulfanyl)acetonitrile
CID 145543770
2-(1,4-Dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanyl)acetonitrile
CID 145543792

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile (CID 59378294) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile is N#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
The InChIKey is LVAKQXIRNGXOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F5NO4S/c15-13(16,14(17,18)19)5-8-25(21,22)11(9-20)10-1-3-12(4-2-10)23-6-7-24-12/h10-11H,1-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile has a molecular weight of 391.36 g/mol, XLogP of 2.81, 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-(3,3,4,4,4-pentafluorobutylsulfonyl)acetonitrile is sourced from PubChem (CID 59378294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).