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

C15H13F17O5S2 — CID 18547593

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
SMILESCC(=O)C[S+]1CCOCC1.O=S(=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
InChIInChI=1S/C8HF17O3S.C7H13O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-7(8)6-10-4-2-9-3-5-10/h(H,26,27,28);2-6H2,1H3/q;+1/p-1
InChIKeyPJAZGLYYEUZRNC-UHFFFAOYSA-M
MW660.36 g/mol
LogP4.72
Rot. Bonds9

About 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

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 (PubChem CID 18547593) has the molecular formula C15H13F17O5S2 and a molecular weight of 660.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
PubChem CID18547593
Molecular FormulaC15H13F17O5S2
Molecular Weight660.36 g/mol
Exact Mass659.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one
SMILESCC(=O)C[S+]1CCOCC1.O=S(=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
InChIInChI=1S/C8HF17O3S.C7H13O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-7(8)6-10-4-2-9-3-5-10/h(H,26,27,28);2-6H2,1H3/q;+1/p-1
InChIKeyPJAZGLYYEUZRNC-UHFFFAOYSA-M
XLogP4.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.36
LogP ≤ 54.72
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'}

Analyze 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 with MolForge

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Related Compounds

[1-(2-Oxobutyl)thian-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12081218
1-(1,4-Oxathian-4-ium-4-yl)butan-2-one;trifluoromethanesulfonate
CID 18547410
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-(1,4-Dithian-1-ium-1-yl)propan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547584
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
Diethyl(2-oxopropyl)sulfanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 18547602
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
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
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)butan-2-one
CID 18547778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C[S+]1CCOCC1.O=S(=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.
What is the InChIKey of 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?
The InChIKey is PJAZGLYYEUZRNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF17O3S.C7H13O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28;1-7(8)6-10-4-2-9-3-5-10/h(H,26,27,28);2-6H2,1H3/q;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 660.36 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)propan-2-one is sourced from PubChem (CID 18547593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).