5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

C14H14F10NO7S- — CID 140613876

About 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate (PubChem CID 140613876) has the molecular formula C14H14F10NO7S- and a molecular weight of 530.31 g/mol. Its IUPAC name is 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.

Molecular Properties

• Compound Name: 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
• PubChem CID: 140613876
• Molecular Formula: C14H14F10NO7S-
• Molecular Weight: 530.31 g/mol
• Exact Mass: 530.03
• IUPAC Name: 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
• SMILES: C=C(C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H15F10NO7S/c1-3-25-9(27)11(13(20,21)22,32-8(26)7(2)12(17,18)19)31-6-4-5-10(15,16)14(23,24)33(28,29)30/h2-6H2,1H3,(H,25,27)(H,28,29,30)/p-1
• InChIKey: SDSXKDZHACCWPJ-UHFFFAOYSA-M
• XLogP: 2.61
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.31
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

The IUPAC name of 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate (CID 140613876) is 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.

What is the SMILES notation for 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

The canonical SMILES for 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is C=C(C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCC)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

The InChIKey is SDSXKDZHACCWPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15F10NO7S/c1-3-25-9(27)11(13(20,21)22,32-8(26)7(2)12(17,18)19)31-6-4-5-10(15,16)14(23,24)33(28,29)30/h2-6H2,1H3,(H,25,27)(H,28,29,30)/p-1.

What are the key properties of 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate has a molecular weight of 530.31 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 140613876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).