methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate

C11H8F16O5S — CID 88552384

About methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate

methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate (PubChem CID 88552384) has the molecular formula C11H8F16O5S and a molecular weight of 556.22 g/mol. Its IUPAC name is methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate.

Molecular Properties

• Compound Name: methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate
• PubChem CID: 88552384
• Molecular Formula: C11H8F16O5S
• Molecular Weight: 556.22 g/mol
• Exact Mass: 555.98
• IUPAC Name: methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate
• SMILES: CCC(F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)S(=O)(=O)OC)C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H8F16O5S/c1-3-4(12,5(13,14)7(16,17)18)31-9(22,23)6(15,8(19,20)21)32-10(24,25)11(26,27)33(28,29)30-2/h3H2,1-2H3/t4?,6-/m0/s1
• InChIKey: LMEAEDDDFWVFOM-RZKHNPSRSA-N
• XLogP: 5.28
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.22
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate?

The IUPAC name of methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate (CID 88552384) is methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate.

What is the SMILES notation for methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate?

The canonical SMILES for methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate is CCC(F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)S(=O)(=O)OC)C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate?

The InChIKey is LMEAEDDDFWVFOM-RZKHNPSRSA-N. The full InChI is InChI=1S/C11H8F16O5S/c1-3-4(12,5(13,14)7(16,17)18)31-9(22,23)6(15,8(19,20)21)32-10(24,25)11(26,27)33(28,29)30-2/h3H2,1-2H3/t4?,6-/m0/s1.

What are the key properties of methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate?

methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate has a molecular weight of 556.22 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1,1,2,2-tetrafluoro-2-[(2S)-1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,2,3-hexafluoropentan-3-yloxy)propan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 88552384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).