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

C16H15F17O5S2 — CID 18547778

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)butan-2-one
SMILESCCC(=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.C8H15O2S/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;1-2-8(9)7-11-5-3-10-4-6-11/h(H,26,27,28);2-7H2,1H3/q;+1/p-1
InChIKeyCAUBNRQMHNRUKZ-UHFFFAOYSA-M
MW674.39 g/mol
LogP5.11
Rot. Bonds10

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)butan-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)butan-2-one (PubChem CID 18547778) has the molecular formula C16H15F17O5S2 and a molecular weight of 674.39 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)butan-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)butan-2-one
PubChem CID18547778
Molecular FormulaC16H15F17O5S2
Molecular Weight674.39 g/mol
Exact Mass674.01
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)butan-2-one
SMILESCCC(=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.C8H15O2S/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;1-2-8(9)7-11-5-3-10-4-6-11/h(H,26,27,28);2-7H2,1H3/q;+1/p-1
InChIKeyCAUBNRQMHNRUKZ-UHFFFAOYSA-M
XLogP5.11
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.39
LogP ≤ 55.11
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 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;1-(1,4-oxathian-4-ium-4-yl)butan-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)butan-2-one (CID 18547778) 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)butan-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)butan-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)butan-2-one is CCC(=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)butan-2-one?
The InChIKey is CAUBNRQMHNRUKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8HF17O3S.C8H15O2S/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;1-2-8(9)7-11-5-3-10-4-6-11/h(H,26,27,28);2-7H2,1H3/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)butan-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)butan-2-one has a molecular weight of 674.39 g/mol, XLogP of 5.11, 10 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)butan-2-one is sourced from PubChem (CID 18547778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).