tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C15H23F9O4S2 — CID 18547998

About tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 18547998) has the molecular formula C15H23F9O4S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 18547998
• Molecular Formula: C15H23F9O4S2
• Molecular Weight: 502.46 g/mol
• Exact Mass: 502.09
• IUPAC Name: tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CCCCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H23OS.C4HF9O3S/c1-6-7-8-10(12)9-13(5)11(2,3)4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-9H2,1-5H3;(H,14,15,16)/q+1;/p-1
• InChIKey: HTHISDHFISQVCU-UHFFFAOYSA-M
• XLogP: 4.75
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.46
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 18547998) is tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCC(=O)C[S+](C)C(C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is HTHISDHFISQVCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23OS.C4HF9O3S/c1-6-7-8-10(12)9-13(5)11(2,3)4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-9H2,1-5H3;(H,14,15,16)/q+1;/p-1.

What are the key properties of tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 502.46 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-methyl-(2-oxohexyl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 18547998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).