1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

C60H51F9O14S4 — CID 157058715

About 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)

1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 157058715) has the molecular formula C60H51F9O14S4 and a molecular weight of 1295.30 g/mol. Its IUPAC name is 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• PubChem CID: 157058715
• Molecular Formula: C60H51F9O14S4
• Molecular Weight: 1295.30 g/mol
• Exact Mass: 1294.20
• IUPAC Name: 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)
• SMILES: O=C(CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H22O11S.2C18H15S.C4HF9O3S/c21-13(28-14-6-1-8-10(3-6)18(22)30-16(8)14)5-12(32(25,26)27)20(24)29-15-7-2-9-11(4-7)19(23)31-17(9)15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-12,14-17H,1-5H2,(H,25,26,27);2*1-15H;(H,14,15,16)/q;2*+1;/p-2
• InChIKey: ABBIWFWZUAROAX-UHFFFAOYSA-L
• XLogP: 10.80
• TPSA: 219.60 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.30
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The IUPAC name of 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) (CID 157058715) is 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is O=C(CC(C(=O)OC1C2CC3C(=O)OC1C3C2)S(=O)(=O)[O-])OC1C2CC3C(=O)OC1C3C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

The InChIKey is ABBIWFWZUAROAX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H22O11S.2C18H15S.C4HF9O3S/c21-13(28-14-6-1-8-10(3-6)18(22)30-16(8)14)5-12(32(25,26)27)20(24)29-15-7-2-9-11(4-7)19(23)31-17(9)15;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6-12,14-17H,1-5H2,(H,25,26,27);2*1-15H;(H,14,15,16)/q;2*+1;/p-2.

What are the key properties of 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium)?

1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 1295.30 g/mol, XLogP of 10.80, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxo-1,4-bis[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butane-2-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 157058715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).