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

C42H21BF20O3S — CID 139752915

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

(2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139752915) has the molecular formula C42H21BF20O3S and a molecular weight of 996.47 g/mol. Its IUPAC name is (2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139752915
• Molecular Formula: C42H21BF20O3S
• Molecular Weight: 996.47 g/mol
• Exact Mass: 996.10
• IUPAC Name: (2-benzoylphenyl)methyl-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(c1ccccc1)c1ccccc1C[S+](CCO)CCO
• InChI: InChI=1S/C24BF20.C18H21O3S/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;19-10-12-22(13-11-20)14-16-8-4-5-9-17(16)18(21)15-6-2-1-3-7-15/h;1-9,19-20H,10-14H2/q-1;+1
• InChIKey: WXVASJKJKNMVRK-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.47
LogP ≤ 5	7.87
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 (2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139752915) is (2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (2-benzoylphenyl)methyl-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(c1ccccc1)c1ccccc1C[S+](CCO)CCO.

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

The InChIKey is WXVASJKJKNMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C18H21O3S/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;19-10-12-22(13-11-20)14-16-8-4-5-9-17(16)18(21)15-6-2-1-3-7-15/h;1-9,19-20H,10-14H2/q-1;+1.

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

(2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 996.47 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-benzoylphenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139752915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).