bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)

C48H48F8O6S4 — CID 161327607

About bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)

bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate) (PubChem CID 161327607) has the molecular formula C48H48F8O6S4 and a molecular weight of 1001.16 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate).

Molecular Properties

• Compound Name: bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
• PubChem CID: 161327607
• Molecular Formula: C48H48F8O6S4
• Molecular Weight: 1001.16 g/mol
• Exact Mass: 1000.22
• IUPAC Name: bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)C(F)(F)F.O=S(=O)([O-])C(F)C(F)(F)F
• InChI: InChI=1S/2C22H23S.2C2H2F4O3S/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*3-1(2(4,5)6)10(7,8)9/h2*4-17H,1-3H3;2*1H,(H,7,8,9)/q2*+1;;/p-2
• InChIKey: VKZAVRCRQKLNRV-UHFFFAOYSA-L
• XLogP: 12.94
• TPSA: 114.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.16
LogP ≤ 5	12.94
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?

The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate) (CID 161327607) is bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate).

What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?

The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)C(F)(F)F.O=S(=O)([O-])C(F)C(F)(F)F.

What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?

The InChIKey is VKZAVRCRQKLNRV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23S.2C2H2F4O3S/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*3-1(2(4,5)6)10(7,8)9/h2*4-17H,1-3H3;2*1H,(H,7,8,9)/q2*+1;;/p-2.

What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate)?

bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate) has a molecular weight of 1001.16 g/mol, XLogP of 12.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4-tert-butylphenyl)-diphenylsulfanium);bis(1,2,2,2-tetrafluoroethanesulfonate) is sourced from PubChem (CID 161327607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).