bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C44H15BF22OS — CID 139727769

About bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727769) has the molecular formula C44H15BF22OS and a molecular weight of 1020.44 g/mol. Its IUPAC name is bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727769
• Molecular Formula: C44H15BF22OS
• Molecular Weight: 1020.44 g/mol
• Exact Mass: 1020.06
• IUPAC Name: bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(C[S+](c1ccccc1F)c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C24BF20.C20H15F2OS/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;21-16-10-4-6-12-19(16)24(20-13-7-5-11-17(20)22)14-18(23)15-8-2-1-3-9-15/h;1-13H,14H2/q-1;+1
• InChIKey: HPSAGEWAMASNHG-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.44
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727769) is bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.O=C(C[S+](c1ccccc1F)c1ccccc1F)c1ccccc1.

What is the InChIKey of bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is HPSAGEWAMASNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C20H15F2OS/c26-5-1(6(27)14(35)21(42)13(5)34)25(2-7(28)15(36)22(43)16(37)8(2)29,3-9(30)17(38)23(44)18(39)10(3)31)4-11(32)19(40)24(45)20(41)12(4)33;21-16-10-4-6-12-19(16)24(20-13-7-5-11-17(20)22)14-18(23)15-8-2-1-3-9-15/h;1-13H,14H2/q-1;+1.

What are the key properties of bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1020.44 g/mol, XLogP of 10.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-fluorophenyl)-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).