pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane

C17H19BF5NO3S — CID 169108247

About pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane

pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane (PubChem CID 169108247) has the molecular formula C17H19BF5NO3S and a molecular weight of 423.21 g/mol. Its IUPAC name is pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane.

Molecular Properties

• Compound Name: pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane
• PubChem CID: 169108247
• Molecular Formula: C17H19BF5NO3S
• Molecular Weight: 423.21 g/mol
• Exact Mass: 423.11
• IUPAC Name: pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane
• SMILES: CC1(C)OB(c2cccnc2Oc2ccc(S(F)(F)(F)(F)F)cc2)OC1(C)C
• InChI: InChI=1S/C17H19BF5NO3S/c1-16(2)17(3,4)27-18(26-16)14-6-5-11-24-15(14)25-12-7-9-13(10-8-12)28(19,20,21,22)23/h5-11H,1-4H3
• InChIKey: CACOAOWYVUVOFK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 40.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.21
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane?

The IUPAC name of pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane (CID 169108247) is pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane.

What is the SMILES notation for pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane?

The canonical SMILES for pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane is CC1(C)OB(c2cccnc2Oc2ccc(S(F)(F)(F)(F)F)cc2)OC1(C)C.

What is the InChIKey of pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane?

The InChIKey is CACOAOWYVUVOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BF5NO3S/c1-16(2)17(3,4)27-18(26-16)14-6-5-11-24-15(14)25-12-7-9-13(10-8-12)28(19,20,21,22)23/h5-11H,1-4H3.

What are the key properties of pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane?

pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane has a molecular weight of 423.21 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for pentafluoro-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]-λ6-sulfane is sourced from PubChem (CID 169108247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).