dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C34H13BF20OS2 — CID 139727596

About dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727596) has the molecular formula C34H13BF20OS2 and a molecular weight of 892.38 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727596
• Molecular Formula: C34H13BF20OS2
• Molecular Weight: 892.38 g/mol
• Exact Mass: 892.02
• IUPAC Name: dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C[S+](C)CC(=O)c1ccccc1S.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.C10H12OS2/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(2)7-9(11)8-5-3-4-6-10(8)12/h;3-6H,7H2,1-2H3/q-1;/p+1
• InChIKey: TZBZSVWTCPRKRZ-UHFFFAOYSA-O
• XLogP: 7.88
• TPSA: 17.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.38
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727596) is dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[S+](C)CC(=O)c1ccccc1S.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-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is TZBZSVWTCPRKRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24BF20.C10H12OS2/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(2)7-9(11)8-5-3-4-6-10(8)12/h;3-6H,7H2,1-2H3/q-1;/p+1.

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

dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 892.38 g/mol, XLogP of 7.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-oxo-2-(2-sulfanylphenyl)ethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).