dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

C39H21BF20O3S — CID 139727757

About dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide

dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139727757) has the molecular formula C39H21BF20O3S and a molecular weight of 960.43 g/mol. Its IUPAC name is dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

• Compound Name: dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• PubChem CID: 139727757
• Molecular Formula: C39H21BF20O3S
• Molecular Weight: 960.43 g/mol
• Exact Mass: 960.10
• IUPAC Name: dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
• SMILES: C[S+](C)CC(=O)c1ccc(C(=O)OC(C)(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.C15H21O3S/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;1-15(2,3)18-14(17)12-8-6-11(7-9-12)13(16)10-19(4)5/h;6-9H,10H2,1-5H3/q-1;+1
• InChIKey: MWTGHMGRMWIYRW-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.43
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The IUPAC name of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139727757) is dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide.

What is the SMILES notation for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The canonical SMILES for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is C[S+](C)CC(=O)c1ccc(C(=O)OC(C)(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-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

The InChIKey is MWTGHMGRMWIYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24BF20.C15H21O3S/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;1-15(2,3)18-14(17)12-8-6-11(7-9-12)13(16)10-19(4)5/h;6-9H,10H2,1-5H3/q-1;+1.

What are the key properties of dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide?

dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 960.43 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxoethyl]sulfanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139727757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).