1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid

C15H13F15O6S — CID 121360638

About 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid

1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid (PubChem CID 121360638) has the molecular formula C15H13F15O6S and a molecular weight of 606.30 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid
• PubChem CID: 121360638
• Molecular Formula: C15H13F15O6S
• Molecular Weight: 606.30 g/mol
• Exact Mass: 606.02
• IUPAC Name: 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid
• SMILES: C=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCC(F)(F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C15H13F15O6S/c1-6(2)8(31)35-4-7(36-5-10(18,19)15(29,30)37(32,33)34)3-9(16,17)12(21,22)11(20,13(23,24)25)14(26,27)28/h7H,1,3-5H2,2H3,(H,32,33,34)
• InChIKey: ANIYPDYJGSZGKA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.30
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid (CID 121360638) is 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid is C=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCC(F)(F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid?

The InChIKey is ANIYPDYJGSZGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F15O6S/c1-6(2)8(31)35-4-7(36-5-10(18,19)15(29,30)37(32,33)34)3-9(16,17)12(21,22)11(20,13(23,24)25)14(26,27)28/h7H,1,3-5H2,2H3,(H,32,33,34).

What are the key properties of 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid?

1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid has a molecular weight of 606.30 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-3-[4,4,5,5,6,7,7,7-octafluoro-1-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)heptan-2-yl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 121360638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).