1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane

C82H55F6O3PS — CID 162622536

About 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane

1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane (PubChem CID 162622536) has the molecular formula C82H55F6O3PS and a molecular weight of 1265.37 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane
• PubChem CID: 162622536
• Molecular Formula: C82H55F6O3PS
• Molecular Weight: 1265.37 g/mol
• Exact Mass: 1264.35
• IUPAC Name: 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane
• SMILES: CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.c1ccc(P(c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C78H51P.C4H4F6O3S/c1-2-34-60(35-3-1)79(77-73(69-44-18-30-54-24-6-12-38-63(54)69)48-58(67-42-16-28-52-22-4-10-36-61(52)67)49-74(77)70-45-19-31-55-25-7-13-39-64(55)70)78-75(71-46-20-32-56-26-8-14-40-65(56)71)50-59(68-43-17-29-53-23-5-11-37-62(53)68)51-76(78)72-47-21-33-57-27-9-15-41-66(57)72;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-51H;1H3,(H,11,12,13)
• InChIKey: RPLDIEWOWCXRSZ-UHFFFAOYSA-N
• XLogP: 22.12
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.37
LogP ≤ 5	22.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane?

The IUPAC name of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane (CID 162622536) is 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane.

What is the SMILES notation for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane?

The canonical SMILES for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.c1ccc(P(c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)c2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)cc2-c2cccc3ccccc23)cc1.

What is the InChIKey of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane?

The InChIKey is RPLDIEWOWCXRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H51P.C4H4F6O3S/c1-2-34-60(35-3-1)79(77-73(69-44-18-30-54-24-6-12-38-63(54)69)48-58(67-42-16-28-52-22-4-10-36-61(52)67)49-74(77)70-45-19-31-55-25-7-13-39-64(55)70)78-75(71-46-20-32-56-26-8-14-40-65(56)71)50-59(68-43-17-29-53-23-5-11-37-62(53)68)51-76(78)72-47-21-33-57-27-9-15-41-66(57)72;1-2(5,6)3(7,8)4(9,10)14(11,12)13/h1-51H;1H3,(H,11,12,13).

What are the key properties of 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane?

1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane has a molecular weight of 1265.37 g/mol, XLogP of 22.12, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluorobutane-1-sulfonic acid;phenyl-bis(2,4,6-trinaphthalen-1-ylphenyl)phosphane is sourced from PubChem (CID 162622536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).