1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C36H13BF20N2O2S — CID 139738545

About 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139738545) has the molecular formula C36H13BF20N2O2S and a molecular weight of 928.35 g/mol. Its IUPAC name is 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139738545
• Molecular Formula: C36H13BF20N2O2S
• Molecular Weight: 928.35 g/mol
• Exact Mass: 928.05
• IUPAC Name: 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CS(=O)(=O)c1cccc(C[n+]2ccncc2)c1.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.C12H13N2O2S/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;1-17(15,16)12-4-2-3-11(9-12)10-14-7-5-13-6-8-14/h;2-9H,10H2,1H3/q-1;+1
• InChIKey: GZHWNDFHGKWSOB-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 50.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.35
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139738545) is 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CS(=O)(=O)c1cccc(C[n+]2ccncc2)c1.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 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is GZHWNDFHGKWSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C12H13N2O2S/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;1-17(15,16)12-4-2-3-11(9-12)10-14-7-5-13-6-8-14/h;2-9H,10H2,1H3/q-1;+1.

What are the key properties of 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 928.35 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methylsulfonylphenyl)methyl]pyrazin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139738545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).