[2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate

C39H52F2O14S2 — CID 140586283

About [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate

[2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate (PubChem CID 140586283) has the molecular formula C39H52F2O14S2 and a molecular weight of 846.96 g/mol. Its IUPAC name is [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate
• PubChem CID: 140586283
• Molecular Formula: C39H52F2O14S2
• Molecular Weight: 846.96 g/mol
• Exact Mass: 846.28
• IUPAC Name: [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccc(OCCOCCOC)cc1)(c1ccc(OCCOCCOC)cc1)c1ccc(OCCOCCOC)cc1
• InChI: InChI=1S/C39H52F2O14S2/c1-31(2)38(42)54-30-39(40,41)57(43,44)55-56(35-12-6-32(7-13-35)51-27-24-48-21-18-45-3,36-14-8-33(9-15-36)52-28-25-49-22-19-46-4)37-16-10-34(11-17-37)53-29-26-50-23-20-47-5/h6-17H,1,18-30H2,2-5H3
• InChIKey: MFUBPYROBMNVCT-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.96
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?

The IUPAC name of [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate (CID 140586283) is [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?

The canonical SMILES for [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccc(OCCOCCOC)cc1)(c1ccc(OCCOCCOC)cc1)c1ccc(OCCOCCOC)cc1.

What is the InChIKey of [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?

The InChIKey is MFUBPYROBMNVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F2O14S2/c1-31(2)38(42)54-30-39(40,41)57(43,44)55-56(35-12-6-32(7-13-35)51-27-24-48-21-18-45-3,36-14-8-33(9-15-36)52-28-25-49-22-19-46-4)37-16-10-34(11-17-37)53-29-26-50-23-20-47-5/h6-17H,1,18-30H2,2-5H3.

What are the key properties of [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?

[2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate has a molecular weight of 846.96 g/mol, XLogP of 6.07, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140586283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).