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

C35H16BF21O2S — CID 139752900

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

(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139752900) has the molecular formula C35H16BF21O2S and a molecular weight of 910.35 g/mol. Its IUPAC name is (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139752900
• Molecular Formula: C35H16BF21O2S
• Molecular Weight: 910.35 g/mol
• Exact Mass: 910.06
• IUPAC Name: (2-fluorophenyl)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.OCC[S+](CCO)Cc1ccccc1F
• InChI: InChI=1S/C24BF20.C11H16FO2S/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;12-11-4-2-1-3-10(11)9-15(7-5-13)8-6-14/h;1-4,13-14H,5-9H2/q-1;+1
• InChIKey: FZUFQMWXKHWBCO-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.35
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139752900) is (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (2-fluorophenyl)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.OCC[S+](CCO)Cc1ccccc1F.

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

The InChIKey is FZUFQMWXKHWBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C11H16FO2S/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;12-11-4-2-1-3-10(11)9-15(7-5-13)8-6-14/h;1-4,13-14H,5-9H2/q-1;+1.

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

(2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 910.35 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl)methyl-bis(2-hydroxyethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139752900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).