2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene

C31H30F4OS — CID 142763896

About 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene

2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene (PubChem CID 142763896) has the molecular formula C31H30F4OS and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene.

Molecular Properties

• Compound Name: 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene
• PubChem CID: 142763896
• Molecular Formula: C31H30F4OS
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.20
• IUPAC Name: 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene
• SMILES: CCCCCCOc1ccc(-c2ccc(CC(F)(F)C(F)(F)Sc3ccc4ccccc4c3)cc2)cc1
• InChI: InChI=1S/C31H30F4OS/c1-2-3-4-7-20-36-28-17-14-26(15-18-28)25-12-10-23(11-13-25)22-30(32,33)31(34,35)37-29-19-16-24-8-5-6-9-27(24)21-29/h5-6,8-19,21H,2-4,7,20,22H2,1H3
• InChIKey: JIWLVDIKIRDSRK-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene?

The IUPAC name of 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene (CID 142763896) is 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene.

What is the SMILES notation for 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene?

The canonical SMILES for 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene is CCCCCCOc1ccc(-c2ccc(CC(F)(F)C(F)(F)Sc3ccc4ccccc4c3)cc2)cc1.

What is the InChIKey of 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene?

The InChIKey is JIWLVDIKIRDSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4OS/c1-2-3-4-7-20-36-28-17-14-26(15-18-28)25-12-10-23(11-13-25)22-30(32,33)31(34,35)37-29-19-16-24-8-5-6-9-27(24)21-29/h5-6,8-19,21H,2-4,7,20,22H2,1H3.

What are the key properties of 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene?

2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene has a molecular weight of 526.64 g/mol, XLogP of 10.03, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,1,2,2-tetrafluoro-3-[4-(4-hexoxyphenyl)phenyl]propyl]sulfanylnaphthalene is sourced from PubChem (CID 142763896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).