4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C17H20F7O8S- — CID 140614641

About 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 140614641) has the molecular formula C17H20F7O8S- and a molecular weight of 517.39 g/mol. Its IUPAC name is 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• PubChem CID: 140614641
• Molecular Formula: C17H20F7O8S-
• Molecular Weight: 517.39 g/mol
• Exact Mass: 517.08
• IUPAC Name: 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• SMILES: C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OC1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C17H21F7O8S/c1-10(2)12(25)32-15(16(20,21)22,13(26)31-11-6-4-3-5-7-11)30-9-8-14(18,19)17(23,24)33(27,28)29/h11H,1,3-9H2,2H3,(H,27,28,29)/p-1
• InChIKey: FNWBAOLKPGRGJY-UHFFFAOYSA-M
• XLogP: 3.42
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.39
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The IUPAC name of 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 140614641) is 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

What is the SMILES notation for 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The canonical SMILES for 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OC1CCCCC1)C(F)(F)F.

What is the InChIKey of 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The InChIKey is FNWBAOLKPGRGJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21F7O8S/c1-10(2)12(25)32-15(16(20,21)22,13(26)31-11-6-4-3-5-7-11)30-9-8-14(18,19)17(23,24)33(27,28)29/h11H,1,3-9H2,2H3,(H,27,28,29)/p-1.

What are the key properties of 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 517.39 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 140614641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).