1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate

C15H17F8O8S- — CID 140614621

About 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate (PubChem CID 140614621) has the molecular formula C15H17F8O8S- and a molecular weight of 509.34 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
• PubChem CID: 140614621
• Molecular Formula: C15H17F8O8S-
• Molecular Weight: 509.34 g/mol
• Exact Mass: 509.05
• IUPAC Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
• SMILES: C=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCCC)C(F)(F)F
• InChI: InChI=1S/C15H18F8O8S/c1-3-7-29-11(25)13(14(19,20)21,31-10(24)9(2)16)30-8-5-4-6-12(17,18)15(22,23)32(26,27)28/h2-8H2,1H3,(H,26,27,28)/p-1
• InChIKey: KYKGCKHNPZCDSS-UHFFFAOYSA-M
• XLogP: 3.18
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.34
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate (CID 140614621) is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate.

What is the SMILES notation for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate?

The canonical SMILES for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate is C=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCCC)C(F)(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate?

The InChIKey is KYKGCKHNPZCDSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F8O8S/c1-3-7-29-11(25)13(14(19,20)21,31-10(24)9(2)16)30-8-5-4-6-12(17,18)15(22,23)32(26,27)28/h2-8H2,1H3,(H,26,27,28)/p-1.

What are the key properties of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate?

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate has a molecular weight of 509.34 g/mol, XLogP of 3.18, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate is sourced from PubChem (CID 140614621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).