1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene

C18H6F16S — CID 87128445

About 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene

1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene (PubChem CID 87128445) has the molecular formula C18H6F16S and a molecular weight of 558.28 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene.

Molecular Properties

• Compound Name: 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene
• PubChem CID: 87128445
• Molecular Formula: C18H6F16S
• Molecular Weight: 558.28 g/mol
• Exact Mass: 557.99
• IUPAC Name: 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene
• SMILES: Fc1c(F)c(F)c(C(CC(F)(F)F)SC(CC(F)(F)F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C18H6F16S/c19-7-5(8(20)12(24)15(27)11(7)23)3(1-17(29,30)31)35-4(2-18(32,33)34)6-9(21)13(25)16(28)14(26)10(6)22/h3-4H,1-2H2
• InChIKey: NLABPERWHQTONU-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.28
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene?

The IUPAC name of 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene (CID 87128445) is 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene.

What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene?

The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene is Fc1c(F)c(F)c(C(CC(F)(F)F)SC(CC(F)(F)F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.

What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene?

The InChIKey is NLABPERWHQTONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F16S/c19-7-5(8(20)12(24)15(27)11(7)23)3(1-17(29,30)31)35-4(2-18(32,33)34)6-9(21)13(25)16(28)14(26)10(6)22/h3-4H,1-2H2.

What are the key properties of 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene?

1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene has a molecular weight of 558.28 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5-pentafluoro-6-[3,3,3-trifluoro-1-[3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]sulfanylpropyl]benzene is sourced from PubChem (CID 87128445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).