dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C37H19BF20O2S — CID 139727409

About dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727409) has the molecular formula C37H19BF20O2S and a molecular weight of 918.40 g/mol. Its IUPAC name is dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727409
• Molecular Formula: C37H19BF20O2S
• Molecular Weight: 918.40 g/mol
• Exact Mass: 918.09
• IUPAC Name: dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: CCCOC(=O)c1ccc(C[S+](C)C)cc1.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.C13H19O2S/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;1-4-9-15-13(14)12-7-5-11(6-8-12)10-16(2)3/h;5-8H,4,9-10H2,1-3H3/q-1;+1
• InChIKey: HLNSLSSRQBQSTH-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.40
LogP ≤ 5	8.48
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 dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727409) is dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is CCCOC(=O)c1ccc(C[S+](C)C)cc1.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 dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is HLNSLSSRQBQSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C13H19O2S/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;1-4-9-15-13(14)12-7-5-11(6-8-12)10-16(2)3/h;5-8H,4,9-10H2,1-3H3/q-1;+1.

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

dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 918.40 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[(4-propoxycarbonylphenyl)methyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).