1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one

C13H17F9O5S2 — CID 18547946

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one
SMILESCCCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H17O2S.C4HF9O3S/c1-2-3-9(10)8-12-6-4-11-5-7-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-8H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyFMRJFXXSUIJDGK-UHFFFAOYSA-M
MW488.39 g/mol
LogP2.96
Rot. Bonds7

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one (PubChem CID 18547946) has the molecular formula C13H17F9O5S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one
PubChem CID18547946
Molecular FormulaC13H17F9O5S2
Molecular Weight488.39 g/mol
Exact Mass488.04
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one
SMILESCCCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H17O2S.C4HF9O3S/c1-2-3-9(10)8-12-6-4-11-5-7-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-8H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyFMRJFXXSUIJDGK-UHFFFAOYSA-M
XLogP2.96
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one (CID 18547946) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one is CCCC(=O)C[S+]1CCOCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
The InChIKey is FMRJFXXSUIJDGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17O2S.C4HF9O3S/c1-2-3-9(10)8-12-6-4-11-5-7-12;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-8H2,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one has a molecular weight of 488.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)pentan-2-one is sourced from PubChem (CID 18547946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).