2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate

C25H31F12NO7S2 — CID 91400524

About 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate

2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate (PubChem CID 91400524) has the molecular formula C25H31F12NO7S2 and a molecular weight of 749.63 g/mol. Its IUPAC name is 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate
• PubChem CID: 91400524
• Molecular Formula: C25H31F12NO7S2
• Molecular Weight: 749.63 g/mol
• Exact Mass: 749.14
• IUPAC Name: 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate
• SMILES: COC(=O)CC(SCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C18H24F12NO4S.C7H8O3S/c1-31(2,3)6-8-36-10(9-11(32)34-4)12(33)35-7-5-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)13(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h10,13H,5-9H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: DSAKNIVTGWZXGL-UHFFFAOYSA-M
• XLogP: 5.63
• TPSA: 109.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.63
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate?

The IUPAC name of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate (CID 91400524) is 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate.

What is the SMILES notation for 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate?

The canonical SMILES for 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate is COC(=O)CC(SCC[N+](C)(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate?

The InChIKey is DSAKNIVTGWZXGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24F12NO4S.C7H8O3S/c1-31(2,3)6-8-36-10(9-11(32)34-4)12(33)35-7-5-14(21,22)16(25,26)18(29,30)17(27,28)15(23,24)13(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h10,13H,5-9H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate?

2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate has a molecular weight of 749.63 g/mol, XLogP of 5.63, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctoxy)-4-methoxy-1,4-dioxobutan-2-yl]sulfanylethyl-trimethylazanium;4-methylbenzenesulfonate is sourced from PubChem (CID 91400524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).