[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

C18H19F17O5S2 — CID 139912162

IUPAC[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
SMILESCCCCC(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C18H19F17O5S2/c1-2-3-4-10(36)9-41(7-5-39-6-8-41)40-42(37,38)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-9H2,1H3
InChIKeyFHQSSLJLNWCWEI-UHFFFAOYSA-N
MW702.44 g/mol
LogP6.81
Rot. Bonds14

About [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

[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 (PubChem CID 139912162) has the molecular formula C18H19F17O5S2 and a molecular weight of 702.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139912162
Molecular FormulaC18H19F17O5S2
Molecular Weight702.44 g/mol
Exact Mass702.04
IUPAC Name[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
SMILESCCCCC(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1
InChIInChI=1S/C18H19F17O5S2/c1-2-3-4-10(36)9-41(7-5-39-6-8-41)40-42(37,38)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-9H2,1H3
InChIKeyFHQSSLJLNWCWEI-UHFFFAOYSA-N
XLogP6.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.44
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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-(2-oxopentyl)-1,4-dithian-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139912240
[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
diethyl(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547974
[decyl(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102566
dibutyl(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547735
[butoxy(dimethyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 139975104
tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 18547998
[diheptyl(hexyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141102433
6-(2-hexoxyethoxy)hexyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;hydrofluoride
CID 18995497
[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
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC(=O)CS1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCOCC1.
What is the InChIKey of [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?
The InChIKey is FHQSSLJLNWCWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F17O5S2/c1-2-3-4-10(36)9-41(7-5-39-6-8-41)40-42(37,38)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-9H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 702.44 g/mol, XLogP of 6.81, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139912162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).