1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene

C25H18F18S2 — CID 139606440

About 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene

1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene (PubChem CID 139606440) has the molecular formula C25H18F18S2 and a molecular weight of 724.52 g/mol. Its IUPAC name is 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene.

Molecular Properties

• Compound Name: 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene
• PubChem CID: 139606440
• Molecular Formula: C25H18F18S2
• Molecular Weight: 724.52 g/mol
• Exact Mass: 724.06
• IUPAC Name: 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene
• SMILES: Cc1cc(C)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C25H18F18S2/c1-11-5-12(2)8-15(7-11)44-24(40,41)22(36,37)20(32,33)18(28,29)17(26,27)19(30,31)21(34,35)23(38,39)25(42,43)45-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3
• InChIKey: WIFZHGUEMNAFLV-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.52
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene?

The IUPAC name of 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene (CID 139606440) is 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene.

What is the SMILES notation for 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene?

The canonical SMILES for 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene is Cc1cc(C)cc(SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Sc2cc(C)cc(C)c2)c1.

What is the InChIKey of 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene?

The InChIKey is WIFZHGUEMNAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F18S2/c1-11-5-12(2)8-15(7-11)44-24(40,41)22(36,37)20(32,33)18(28,29)17(26,27)19(30,31)21(34,35)23(38,39)25(42,43)45-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3.

What are the key properties of 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene?

1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene has a molecular weight of 724.52 g/mol, XLogP of 11.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-(3,5-dimethylphenyl)sulfanyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononyl]sulfanyl-3,5-dimethylbenzene is sourced from PubChem (CID 139606440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).