1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene

C20F26S — CID 139824296

About 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene

1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene (PubChem CID 139824296) has the molecular formula C20F26S and a molecular weight of 766.23 g/mol. Its IUPAC name is 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene.

Molecular Properties

• Compound Name: 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene
• PubChem CID: 139824296
• Molecular Formula: C20F26S
• Molecular Weight: 766.23 g/mol
• Exact Mass: 765.93
• IUPAC Name: 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene
• SMILES: Fc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Sc2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1F
• InChI: InChI=1S/C20F26S/c21-3-1(13(29,30)15(33,34)17(37,38)19(41,42)43)11(9(27)7(25)5(3)23)47-12-2(4(22)6(24)8(26)10(12)28)14(31,32)16(35,36)18(39,40)20(44,45)46
• InChIKey: OPRREZVCXLWXDD-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.23
LogP ≤ 5	10.80
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene?

The IUPAC name of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene (CID 139824296) is 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene.

What is the SMILES notation for 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene?

The canonical SMILES for 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene is Fc1c(F)c(F)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Sc2c(F)c(F)c(F)c(F)c2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1F.

What is the InChIKey of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene?

The InChIKey is OPRREZVCXLWXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20F26S/c21-3-1(13(29,30)15(33,34)17(37,38)19(41,42)43)11(9(27)7(25)5(3)23)47-12-2(4(22)6(24)8(26)10(12)28)14(31,32)16(35,36)18(39,40)20(44,45)46.

What are the key properties of 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene?

1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene has a molecular weight of 766.23 g/mol, XLogP of 10.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-6-[2,3,4,5-tetrafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]sulfanylbenzene is sourced from PubChem (CID 139824296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).