(3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C35H15BF20O2S — CID 139727927

About (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

(3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727927) has the molecular formula C35H15BF20O2S and a molecular weight of 890.34 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727927
• Molecular Formula: C35H15BF20O2S
• Molecular Weight: 890.34 g/mol
• Exact Mass: 890.06
• IUPAC Name: (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: COC(=O)c1cccc(C[S+](C)C)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.C11H15O2S/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;1-13-11(12)10-6-4-5-9(7-10)8-14(2)3/h;4-7H,8H2,1-3H3/q-1;+1
• InChIKey: FLQIMZGJGHKWED-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.34
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
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 (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727927) is (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is COC(=O)c1cccc(C[S+](C)C)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 (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is FLQIMZGJGHKWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C11H15O2S/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;1-13-11(12)10-6-4-5-9(7-10)8-14(2)3/h;4-7H,8H2,1-3H3/q-1;+1.

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

(3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 890.34 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxycarbonylphenyl)methyl-dimethylsulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).