2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile

C16H18F9NO4S — CID 59378269

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F9NO4S/c17-13(18,14(19,20)15(21,22)16(23,24)25)5-8-31(27,28)11(9-26)10-1-3-12(4-2-10)29-6-7-30-12/h10-11H,1-8H2
InChIKeyQVNOOUQIJZJJBA-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.08
Rot. Bonds7

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile (PubChem CID 59378269) has the molecular formula C16H18F9NO4S and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
PubChem CID59378269
Molecular FormulaC16H18F9NO4S
Molecular Weight491.37 g/mol
Exact Mass491.08
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile
SMILESN#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F9NO4S/c17-13(18,14(19,20)15(21,22)16(23,24)25)5-8-31(27,28)11(9-26)10-1-3-12(4-2-10)29-6-7-30-12/h10-11H,1-8H2
InChIKeyQVNOOUQIJZJJBA-UHFFFAOYSA-N
XLogP4.08
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile (CID 59378269) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile is N#CC(C1CCC2(CC1)OCCO2)S(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
The InChIKey is QVNOOUQIJZJJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F9NO4S/c17-13(18,14(19,20)15(21,22)16(23,24)25)5-8-31(27,28)11(9-26)10-1-3-12(4-2-10)29-6-7-30-12/h10-11H,1-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile has a molecular weight of 491.37 g/mol, XLogP of 4.08, 7 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-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)acetonitrile is sourced from PubChem (CID 59378269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).