methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C43H41BF20S — CID 139834014

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

methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139834014) has the molecular formula C43H41BF20S and a molecular weight of 980.64 g/mol. Its IUPAC name is methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139834014
• Molecular Formula: C43H41BF20S
• Molecular Weight: 980.64 g/mol
• Exact Mass: 980.27
• IUPAC Name: methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCCCCCCCCCCCCCCCC[SH+]C.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.C19H40S/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h;3-19H2,1-2H3/q-1;/p+1
• InChIKey: YMIAGFXCAYHJLC-UHFFFAOYSA-O
• XLogP: 12.54
• TPSA: 0.00 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.64
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139834014) is methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCCCCCCCCCCCCCCCC[SH+]C.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 methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is YMIAGFXCAYHJLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C19H40S/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;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2/h;3-19H2,1-2H3/q-1;/p+1.

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

methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 980.64 g/mol, XLogP of 12.54, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for methyl(octadecyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139834014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).