[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide

C47H25BCl4F16O3S — CID 139829931

About [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide

[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide (PubChem CID 139829931) has the molecular formula C47H25BCl4F16O3S and a molecular weight of 1126.37 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide.

Molecular Properties

• Compound Name: [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide
• PubChem CID: 139829931
• Molecular Formula: C47H25BCl4F16O3S
• Molecular Weight: 1126.37 g/mol
• Exact Mass: 1124.01
• IUPAC Name: [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide
• SMILES: COCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2Cl)(c2c(F)c(F)c(F)c(F)c2Cl)c2c(F)c(F)c(F)c(F)c2Cl)c(Cl)c1F
• InChI: InChI=1S/C24BCl4F16.C23H25O3S/c26-5-1(9(30)17(38)21(42)13(5)34)25(2-6(27)14(35)22(43)18(39)10(2)31,3-7(28)15(36)23(44)19(40)11(3)32)4-8(29)16(37)24(45)20(41)12(4)33;1-24-16-17-25-18-19-26-22-14-8-9-15-23(22)27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h;2-15H,16-19H2,1H3/q-1;+1
• InChIKey: BPFSQRPYCGLDKD-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.37
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

The IUPAC name of [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide (CID 139829931) is [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide.

What is the SMILES notation for [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

The canonical SMILES for [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide is COCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2Cl)(c2c(F)c(F)c(F)c(F)c2Cl)c2c(F)c(F)c(F)c(F)c2Cl)c(Cl)c1F.

What is the InChIKey of [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

The InChIKey is BPFSQRPYCGLDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BCl4F16.C23H25O3S/c26-5-1(9(30)17(38)21(42)13(5)34)25(2-6(27)14(35)22(43)18(39)10(2)31,3-7(28)15(36)23(44)19(40)11(3)32)4-8(29)16(37)24(45)20(41)12(4)33;1-24-16-17-25-18-19-26-22-14-8-9-15-23(22)27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h;2-15H,16-19H2,1H3/q-1;+1.

What are the key properties of [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide?

[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide has a molecular weight of 1126.37 g/mol, XLogP of 12.73, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide is sourced from PubChem (CID 139829931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).