6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

C15H16F10NO7S- — CID 140614286

About 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 140614286) has the molecular formula C15H16F10NO7S- and a molecular weight of 544.34 g/mol. Its IUPAC name is 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

• Compound Name: 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
• PubChem CID: 140614286
• Molecular Formula: C15H16F10NO7S-
• Molecular Weight: 544.34 g/mol
• Exact Mass: 544.05
• IUPAC Name: 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
• SMILES: C=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H17F10NO7S/c1-8(13(18,19)20)9(27)33-12(14(21,22)23,10(28)26(2)3)32-7-5-4-6-11(16,17)15(24,25)34(29,30)31/h1,4-7H2,2-3H3,(H,29,30,31)/p-1
• InChIKey: KEGGYBWXLYRSQE-UHFFFAOYSA-M
• XLogP: 2.96
• TPSA: 113.04 Ų
• 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	2.96
H-Bond Donors ≤ 5	0
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 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

The IUPAC name of 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate (CID 140614286) is 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.

What is the SMILES notation for 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

The canonical SMILES for 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is C=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

The InChIKey is KEGGYBWXLYRSQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F10NO7S/c1-8(13(18,19)20)9(27)33-12(14(21,22)23,10(28)26(2)3)32-7-5-4-6-11(16,17)15(24,25)34(29,30)31/h1,4-7H2,2-3H3,(H,29,30,31)/p-1.

What are the key properties of 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 544.34 g/mol, XLogP of 2.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 140614286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).