(3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H17BF20OS — CID 23133188

About (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 23133188) has the molecular formula C43H17BF20OS and a molecular weight of 972.45 g/mol. Its IUPAC name is (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 23133188
• Molecular Formula: C43H17BF20OS
• Molecular Weight: 972.45 g/mol
• Exact Mass: 972.08
• IUPAC Name: (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: COc1cccc([S+](c2ccccc2)c2ccccc2)c1.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.C19H17OS/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;1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h;2-15H,1H3/q-1;+1
• InChIKey: KTSKMTCGNOKKMW-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.45
LogP ≤ 5	10.64
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 (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 23133188) is (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is COc1cccc([S+](c2ccccc2)c2ccccc2)c1.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 (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is KTSKMTCGNOKKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H17OS/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;1-20-16-9-8-14-19(15-16)21(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h;2-15H,1H3/q-1;+1.

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

(3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 972.45 g/mol, XLogP of 10.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxyphenyl)-diphenylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 23133188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).