diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H25F9O4S2 — CID 18547933

About diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547933) has the molecular formula C16H25F9O4S2 and a molecular weight of 516.49 g/mol. Its IUPAC name is diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 18547933
• Molecular Formula: C16H25F9O4S2
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.11
• IUPAC Name: diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CCCCCCC(=O)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H25OS.C4HF9O3S/c1-4-7-8-9-10-12(13)11-14(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-11H2,1-3H3;(H,14,15,16)/q+1;/p-1
• InChIKey: DNRVQJQMXAYHHO-UHFFFAOYSA-M
• XLogP: 5.14
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547933) is diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCCCC(=O)C[S+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is DNRVQJQMXAYHHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H25OS.C4HF9O3S/c1-4-7-8-9-10-12(13)11-14(5-2)6-3;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-11H2,1-3H3;(H,14,15,16)/q+1;/p-1.

What are the key properties of diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 516.49 g/mol, XLogP of 5.14, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl(2-oxooctyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).