[2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H21BF20O4S — CID 139752811

About [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

[2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139752811) has the molecular formula C43H21BF20O4S and a molecular weight of 1024.48 g/mol. Its IUPAC name is [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139752811
• Molecular Formula: C43H21BF20O4S
• Molecular Weight: 1024.48 g/mol
• Exact Mass: 1024.09
• IUPAC Name: [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: 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.O=C(C[S+](CCO)CCO)c1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C24BF20.C19H21O4S/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;20-10-12-24(13-11-21)14-18(22)16-8-4-5-9-17(16)19(23)15-6-2-1-3-7-15/h;1-9,20-21H,10-14H2/q-1;+1
• InChIKey: UMDPEILRNJZVQP-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.48
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139752811) is [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is 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.O=C(C[S+](CCO)CCO)c1ccccc1C(=O)c1ccccc1.

What is the InChIKey of [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is UMDPEILRNJZVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C19H21O4S/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;20-10-12-24(13-11-21)14-18(22)16-8-4-5-9-17(16)19(23)15-6-2-1-3-7-15/h;1-9,20-21H,10-14H2/q-1;+1.

What are the key properties of [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

[2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1024.48 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-benzoylphenyl)-2-oxoethyl]-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139752811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).