2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C28H10BClF20OS — CID 139727898

About 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727898) has the molecular formula C28H10BClF20OS and a molecular weight of 820.68 g/mol. Its IUPAC name is 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727898
• Molecular Formula: C28H10BClF20OS
• Molecular Weight: 820.68 g/mol
• Exact Mass: 819.99
• IUPAC Name: 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C[S+](C)OCCCl.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.C4H10ClOS/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;1-7(2)6-4-3-5/h;3-4H2,1-2H3/q-1;+1
• InChIKey: GZAAALVWCPQWCG-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.68
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727898) is 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

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

The canonical SMILES for 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[S+](C)OCCCl.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 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is GZAAALVWCPQWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C4H10ClOS/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;1-7(2)6-4-3-5/h;3-4H2,1-2H3/q-1;+1.

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

2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 820.68 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroethoxy(dimethyl)sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).