ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C40H17BF20OS — CID 139728110

About ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139728110) has the molecular formula C40H17BF20OS and a molecular weight of 936.41 g/mol. Its IUPAC name is ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139728110
• Molecular Formula: C40H17BF20OS
• Molecular Weight: 936.41 g/mol
• Exact Mass: 936.08
• IUPAC Name: ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC[S+](CC(=O)c1ccccc1)c1ccccc1.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
• InChI: InChI=1S/C24BF20.C16H17OS/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;1-2-18(15-11-7-4-8-12-15)13-16(17)14-9-5-3-6-10-14/h;3-12H,2,13H2,1H3/q-1;+1
• InChIKey: KMGIBEZQKBXMSM-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.41
LogP ≤ 5	9.41
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 ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139728110) is ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC[S+](CC(=O)c1ccccc1)c1ccccc1.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.

What is the InChIKey of ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is KMGIBEZQKBXMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C16H17OS/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;1-2-18(15-11-7-4-8-12-15)13-16(17)14-9-5-3-6-10-14/h;3-12H,2,13H2,1H3/q-1;+1.

What are the key properties of ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 936.41 g/mol, XLogP of 9.41, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-phenacyl-phenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139728110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).