1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C20H23F17O4S3 — CID 18547789

IUPAC1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCCCC(=O)C[S+]1CCSCC1.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/C12H23OS2.C8HF17O3S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;9-1(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/h2-11H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyPCBOHEOYFXOIIL-UHFFFAOYSA-M
MW746.57 g/mol
LogP7.39
Rot. Bonds14

About 1-(1,4-dithian-1-ium-1-yl)octan-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-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 18547789) has the molecular formula C20H23F17O4S3 and a molecular weight of 746.57 g/mol. Its IUPAC name is 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

Compound Name1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
PubChem CID18547789
Molecular FormulaC20H23F17O4S3
Molecular Weight746.57 g/mol
Exact Mass746.05
IUPAC Name1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
SMILESCCCCCCC(=O)C[S+]1CCSCC1.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/C12H23OS2.C8HF17O3S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;9-1(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/h2-11H2,1H3;(H,26,27,28)/q+1;/p-1
InChIKeyPCBOHEOYFXOIIL-UHFFFAOYSA-M
XLogP7.39
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.57
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The IUPAC name of 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 18547789) is 1-(1,4-dithian-1-ium-1-yl)octan-2-one;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 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The canonical SMILES for 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is CCCCCCC(=O)C[S+]1CCSCC1.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-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?
The InChIKey is PCBOHEOYFXOIIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23OS2.C8HF17O3S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;9-1(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/h2-11H2,1H3;(H,26,27,28)/q+1;/p-1.
What are the key properties of 1-(1,4-dithian-1-ium-1-yl)octan-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-dithian-1-ium-1-yl)octan-2-one;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 746.57 g/mol, XLogP of 7.39, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-1-ium-1-yl)octan-2-one;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 18547789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).