1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)

C40H30F8O6S4 — CID 87079447

About 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)

1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium) (PubChem CID 87079447) has the molecular formula C40H30F8O6S4 and a molecular weight of 886.93 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
• PubChem CID: 87079447
• Molecular Formula: C40H30F8O6S4
• Molecular Weight: 886.93 g/mol
• Exact Mass: 886.08
• IUPAC Name: 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
• SMILES: O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C4H2F8O6S2/c2*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)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-15H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
• InChIKey: XJBPQWIEEYNCPW-UHFFFAOYSA-L
• XLogP: 10.10
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.93
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)?

The IUPAC name of 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium) (CID 87079447) is 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium) is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)?

The InChIKey is XJBPQWIEEYNCPW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C4H2F8O6S2/c2*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)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*1-15H;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2.

What are the key properties of 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)?

1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium) has a molecular weight of 886.93 g/mol, XLogP of 10.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 87079447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).