1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate

C17H20F10NO7S- — CID 140614614

About 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate (PubChem CID 140614614) has the molecular formula C17H20F10NO7S- and a molecular weight of 572.39 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
• PubChem CID: 140614614
• Molecular Formula: C17H20F10NO7S-
• Molecular Weight: 572.39 g/mol
• Exact Mass: 572.08
• IUPAC Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
• SMILES: C=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCC(C)C)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H21F10NO7S/c1-9(2)8-28-12(30)14(16(23,24)25,35-11(29)10(3)15(20,21)22)34-7-5-4-6-13(18,19)17(26,27)36(31,32)33/h9H,3-8H2,1-2H3,(H,28,30)(H,31,32,33)/p-1
• InChIKey: SGMGXHVOVQABNN-UHFFFAOYSA-M
• XLogP: 3.64
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.39
LogP ≤ 5	3.64
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-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate (CID 140614614) is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate.

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

The canonical SMILES for 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate is C=C(C(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCC(C)C)C(F)(F)F)C(F)(F)F.

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

The InChIKey is SGMGXHVOVQABNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21F10NO7S/c1-9(2)8-28-12(30)14(16(23,24)25,35-11(29)10(3)15(20,21)22)34-7-5-4-6-13(18,19)17(26,27)36(31,32)33/h9H,3-8H2,1-2H3,(H,28,30)(H,31,32,33)/p-1.

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

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate has a molecular weight of 572.39 g/mol, XLogP of 3.64, 13 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-6-[1,1,1-trifluoro-3-(2-methylpropylamino)-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate is sourced from PubChem (CID 140614614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).