ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C35H15BF20OS — CID 139748273

About ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139748273) has the molecular formula C35H15BF20OS and a molecular weight of 874.34 g/mol. Its IUPAC name is ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139748273
• Molecular Formula: C35H15BF20OS
• Molecular Weight: 874.34 g/mol
• Exact Mass: 874.06
• IUPAC Name: ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC[S+](C)CC(=O)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.C11H15OS/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;1-3-13(2)9-11(12)10-7-5-4-6-8-10/h;4-8H,3,9H2,1-2H3/q-1;+1
• InChIKey: IKSQJSIUBOEUDE-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.34
LogP ≤ 5	7.98
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-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139748273) is ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC[S+](C)CC(=O)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-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is IKSQJSIUBOEUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C11H15OS/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;1-3-13(2)9-11(12)10-7-5-4-6-8-10/h;4-8H,3,9H2,1-2H3/q-1;+1.

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

ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 874.34 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-methyl-phenacylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139748273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).