(4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C35H17BF20OS — CID 139727459

About (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727459) has the molecular formula C35H17BF20OS and a molecular weight of 876.36 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727459
• Molecular Formula: C35H17BF20OS
• Molecular Weight: 876.36 g/mol
• Exact Mass: 876.08
• IUPAC Name: (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCOc1ccc(C[S+](C)C)cc1.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.C11H17OS/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;1-4-12-11-7-5-10(6-8-11)9-13(2)3/h;5-8H,4,9H2,1-3H3/q-1;+1
• InChIKey: PAXKKJXMXLIHJN-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.36
LogP ≤ 5	8.31
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 (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727459) is (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCOc1ccc(C[S+](C)C)cc1.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 (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is PAXKKJXMXLIHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C11H17OS/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;1-4-12-11-7-5-10(6-8-11)9-13(2)3/h;5-8H,4,9H2,1-3H3/q-1;+1.

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

(4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 876.36 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethoxyphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).