[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H17F9O5S2 — CID 139912267

IUPAC[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C13H17F9O5S2/c1-2-3-9(23)8-28(6-4-26-5-7-28)27-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3
InChIKeyAMEXRNRYVRHFOQ-UHFFFAOYSA-N
MW488.39 g/mol
LogP3.88
Rot. Bonds9

About [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139912267) has the molecular formula C13H17F9O5S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139912267
Molecular FormulaC13H17F9O5S2
Molecular Weight488.39 g/mol
Exact Mass488.04
IUPAC Name[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCC(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C13H17F9O5S2/c1-2-3-9(23)8-28(6-4-26-5-7-28)27-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3
InChIKeyAMEXRNRYVRHFOQ-UHFFFAOYSA-N
XLogP3.88
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.88
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

[1-(2-Oxobutyl)thian-1-yl] trifluoromethanesulfonate
CID 12081216
[1-(2-Oxobutyl)thian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12081217
1-(1,4-Oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate
CID 18547410
Diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547494
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
CID 18547533
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)hexan-2-one
CID 18547589
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
CID 18547593
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;2-oxopentyl-di(propan-2-yl)sulfanium
CID 18547658
1-(1,4-Oxathian-4-ium-4-yl)heptan-2-one;trifluoromethanesulfonate
CID 18547737
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)octan-2-one
CID 18547739
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
CID 18547765
1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)heptan-2-one
CID 18547770

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139912267) is [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCC(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1.
What is the InChIKey of [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is AMEXRNRYVRHFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9O5S2/c1-2-3-9(23)8-28(6-4-26-5-7-28)27-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3.
What are the key properties of [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 488.39 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139912267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).