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

C18H15F8O8S- — CID 140614408

IUPAC1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F8O8S/c1-11(19)13(27)34-16(17(22,23)24,14(28)33-12-7-3-2-4-8-12)32-10-6-5-9-15(20,21)18(25,26)35(29,30)31/h2-4,7-8H,1,5-6,9-10H2,(H,29,30,31)/p-1
InChIKeyAYNMFGDDWJUCCC-UHFFFAOYSA-M
MW543.36 g/mol
LogP3.84
Rot. Bonds12

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

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate (PubChem CID 140614408) has the molecular formula C18H15F8O8S- and a molecular weight of 543.36 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate
PubChem CID140614408
Molecular FormulaC18H15F8O8S-
Molecular Weight543.36 g/mol
Exact Mass543.04
IUPAC Name1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate
SMILESC=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H16F8O8S/c1-11(19)13(27)34-16(17(22,23)24,14(28)33-12-7-3-2-4-8-12)32-10-6-5-9-15(20,21)18(25,26)35(29,30)31/h2-4,7-8H,1,5-6,9-10H2,(H,29,30,31)/p-1
InChIKeyAYNMFGDDWJUCCC-UHFFFAOYSA-M
XLogP3.84
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.36
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'phenol_ester', 'substructure': 'N/A'}

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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-phenoxypropan-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-phenoxypropan-2-yl]oxyhexane-1-sulfonate (CID 140614408) is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-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-phenoxypropan-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-phenoxypropan-2-yl]oxyhexane-1-sulfonate is C=C(F)C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)Oc1ccccc1)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-phenoxypropan-2-yl]oxyhexane-1-sulfonate?
The InChIKey is AYNMFGDDWJUCCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16F8O8S/c1-11(19)13(27)34-16(17(22,23)24,14(28)33-12-7-3-2-4-8-12)32-10-6-5-9-15(20,21)18(25,26)35(29,30)31/h2-4,7-8H,1,5-6,9-10H2,(H,29,30,31)/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-phenoxypropan-2-yl]oxyhexane-1-sulfonate?
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate has a molecular weight of 543.36 g/mol, XLogP of 3.84, 12 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-phenoxypropan-2-yl]oxyhexane-1-sulfonate is sourced from PubChem (CID 140614408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).