1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H23F9O4S3 — CID 18547952

IUPAC1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H23OS2.C4HF9O3S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-11H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyBQLMMIBIGCXDRE-UHFFFAOYSA-M
MW546.54 g/mol
LogP4.85
Rot. Bonds10

About 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547952) has the molecular formula C16H23F9O4S3 and a molecular weight of 546.54 g/mol. Its IUPAC name is 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID18547952
Molecular FormulaC16H23F9O4S3
Molecular Weight546.54 g/mol
Exact Mass546.06
IUPAC Name1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H23OS2.C4HF9O3S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-11H2,1H3;(H,14,15,16)/q+1;/p-1
InChIKeyBQLMMIBIGCXDRE-UHFFFAOYSA-M
XLogP4.85
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 54.85
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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547952) is 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCC(=O)C[S+]1CCSCC1.O=S(=O)([O-])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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BQLMMIBIGCXDRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23OS2.C4HF9O3S/c1-2-3-4-5-6-12(13)11-15-9-7-14-8-10-15;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h2-11H2,1H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-(1,4-dithian-1-ium-1-yl)octan-2-one;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 546.54 g/mol, XLogP of 4.85, 10 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;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).