1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate

C15H16F10NO7S- — CID 140614491

About 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate

1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate (PubChem CID 140614491) has the molecular formula C15H16F10NO7S- and a molecular weight of 544.34 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
• PubChem CID: 140614491
• Molecular Formula: C15H16F10NO7S-
• Molecular Weight: 544.34 g/mol
• Exact Mass: 544.05
• IUPAC Name: 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
• SMILES: C=C(C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NC(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H17F10NO7S/c1-7(2)26-10(28)12(14(21,22)23,33-9(27)8(3)13(18,19)20)32-6-4-5-11(16,17)15(24,25)34(29,30)31/h7H,3-6H2,1-2H3,(H,26,28)(H,29,30,31)/p-1
• InChIKey: QTLHGAKEUIKRGE-UHFFFAOYSA-M
• XLogP: 3.00
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.34
LogP ≤ 5	3.00
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 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate (CID 140614491) is 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate.

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

The canonical SMILES for 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate is C=C(C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NC(C)C)C(F)(F)F)C(F)(F)F.

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

The InChIKey is QTLHGAKEUIKRGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F10NO7S/c1-7(2)26-10(28)12(14(21,22)23,33-9(27)8(3)13(18,19)20)32-6-4-5-11(16,17)15(24,25)34(29,30)31/h7H,3-6H2,1-2H3,(H,26,28)(H,29,30,31)/p-1.

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

1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate has a molecular weight of 544.34 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-(propan-2-ylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate is sourced from PubChem (CID 140614491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).