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

C13H17F9O4S3 — CID 139912240

IUPAC[1-(2-oxopentyl)-1,4-dithian-1-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)CCSCC1
InChIInChI=1S/C13H17F9O4S3/c1-2-3-9(23)8-28(6-4-27-5-7-28)26-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3
InChIKeyKUILQVQSZXTWNK-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.59
Rot. Bonds9

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

[1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139912240) has the molecular formula C13H17F9O4S3 and a molecular weight of 504.46 g/mol. Its IUPAC name is [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID139912240
Molecular FormulaC13H17F9O4S3
Molecular Weight504.46 g/mol
Exact Mass504.01
IUPAC Name[1-(2-oxopentyl)-1,4-dithian-1-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)CCSCC1
InChIInChI=1S/C13H17F9O4S3/c1-2-3-9(23)8-28(6-4-27-5-7-28)26-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3
InChIKeyKUILQVQSZXTWNK-UHFFFAOYSA-N
XLogP4.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.59
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

[4-(2-oxopentyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912239
[1-(3-methyl-2-oxobutyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912141
[4-(2-oxohexyl)-1,4-oxathian-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139912162
[1-(2-oxopropyl)-1,4-dithian-1-yl] trifluoromethanesulfonate
CID 139912169
[butanoyl(formyl)amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 88963780
1-(1,4-dithian-1-ium-1-yl)butan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547681
diethyl(2-oxopentyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547852
[1-(4-butylnaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139982768
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-heptatetracontafluorotricosane-1-sulfonate
CID 88836150
tert-butyl 2-[difluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyloxy)methyl]-2-methyl-3-oxobutanoate
CID 139799160
[decyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102566
[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102433

Frequently Asked Questions

What is the IUPAC name of [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139912240) is [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [1-(2-oxopentyl)-1,4-dithian-1-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)CCSCC1.
What is the InChIKey of [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is KUILQVQSZXTWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9O4S3/c1-2-3-9(23)8-28(6-4-27-5-7-28)26-29(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-8H2,1H3.
What are the key properties of [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 504.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139912240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).