2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate

C17H23F9O2S2 — CID 158048963

About 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate

2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate (PubChem CID 158048963) has the molecular formula C17H23F9O2S2 and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 158048963
• Molecular Formula: C17H23F9O2S2
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.10
• IUPAC Name: 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCSCCSCCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F
• InChI: InChI=1S/C17H23F9O2S2/c1-12(2)13(27)28-4-6-30-8-7-29-5-3-14(18,19)9-15(20,21)10-16(22,23)11-17(24,25)26/h1,3-11H2,2H3
• InChIKey: WMRZLLCSPKPHDV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 26.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate (CID 158048963) is 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSCCSCCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)F.

What is the InChIKey of 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate?

The InChIKey is WMRZLLCSPKPHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F9O2S2/c1-12(2)13(27)28-4-6-30-8-7-29-5-3-14(18,19)9-15(20,21)10-16(22,23)11-17(24,25)26/h1,3-11H2,2H3.

What are the key properties of 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate?

2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate has a molecular weight of 494.49 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3,5,5,7,7,9,9,9-nonafluorononylsulfanyl)ethylsulfanyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).