bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H23BF20O3S — CID 139752849

About bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139752849) has the molecular formula C39H23BF20O3S and a molecular weight of 962.45 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139752849
• Molecular Formula: C39H23BF20O3S
• Molecular Weight: 962.45 g/mol
• Exact Mass: 962.11
• IUPAC Name: bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CC(C)c1ccc(C(=O)C[S+](CCO)CCO)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.C15H23O3S/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;1-12(2)13-3-5-14(6-4-13)15(18)11-19(9-7-16)10-8-17/h;3-6,12,16-17H,7-11H2,1-2H3/q-1;+1
• InChIKey: HSAFBHUHSRKRRZ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.45
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139752849) is bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)c1ccc(C(=O)C[S+](CCO)CCO)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 bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is HSAFBHUHSRKRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H23O3S/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;1-12(2)13-3-5-14(6-4-13)15(18)11-19(9-7-16)10-8-17/h;3-6,12,16-17H,7-11H2,1-2H3/q-1;+1.

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

bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 962.45 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-hydroxyethyl)-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139752849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).