[(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate

C13H7F19O3S — CID 146606445

About [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate

[(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate (PubChem CID 146606445) has the molecular formula C13H7F19O3S and a molecular weight of 604.22 g/mol. Its IUPAC name is [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate.

Molecular Properties

• Compound Name: [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
• PubChem CID: 146606445
• Molecular Formula: C13H7F19O3S
• Molecular Weight: 604.22 g/mol
• Exact Mass: 603.98
• IUPAC Name: [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate
• SMILES: O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(CC(F)(F)F)C(F)(F)C(F)(F)/C=C\C(F)(F)F
• InChI: InChI=1S/C13H7F19O3S/c14-6(15,1-2-8(18,19)20)10(24,25)5(3-9(21,22)23)35-36(33,34)4-7(16,17)11(26,27)12(28,29)13(30,31)32/h1-2,5H,3-4H2/b2-1-
• InChIKey: FQWCKVGSLVPLNT-UPHRSURJSA-N
• XLogP: 6.51
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.22
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate?

The IUPAC name of [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate (CID 146606445) is [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate.

What is the SMILES notation for [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate?

The canonical SMILES for [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(CC(F)(F)F)C(F)(F)C(F)(F)/C=C\C(F)(F)F.

What is the InChIKey of [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate?

The InChIKey is FQWCKVGSLVPLNT-UPHRSURJSA-N. The full InChI is InChI=1S/C13H7F19O3S/c14-6(15,1-2-8(18,19)20)10(24,25)5(3-9(21,22)23)35-36(33,34)4-7(16,17)11(26,27)12(28,29)13(30,31)32/h1-2,5H,3-4H2/b2-1-.

What are the key properties of [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate?

[(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate has a molecular weight of 604.22 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1,1,1,4,4,5,5,8,8,8-decafluorooct-6-en-3-yl] 2,2,3,3,4,4,5,5,5-nonafluoropentane-1-sulfonate is sourced from PubChem (CID 146606445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).