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

C16H18F10NO7S- — CID 140614598

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

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-oxo-3-(propylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate (PubChem CID 140614598) has the molecular formula C16H18F10NO7S- and a molecular weight of 558.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-oxo-3-(propylamino)-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-oxo-3-(propylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate
• PubChem CID: 140614598
• Molecular Formula: C16H18F10NO7S-
• Molecular Weight: 558.37 g/mol
• Exact Mass: 558.06
• IUPAC Name: 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-oxo-3-(propylamino)-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)NCCC)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H19F10NO7S/c1-3-7-27-11(29)13(15(22,23)24,34-10(28)9(2)14(19,20)21)33-8-5-4-6-12(17,18)16(25,26)35(30,31)32/h2-8H2,1H3,(H,27,29)(H,30,31,32)/p-1
• InChIKey: AEUWFWJHGDTVQB-UHFFFAOYSA-M
• XLogP: 3.39
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.37
LogP ≤ 5	3.39
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-oxo-3-(propylamino)-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-oxo-3-(propylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate (CID 140614598) is 1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-oxo-3-(propylamino)-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-oxo-3-(propylamino)-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-oxo-3-(propylamino)-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)NCCC)C(F)(F)F)C(F)(F)F.

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

The InChIKey is AEUWFWJHGDTVQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19F10NO7S/c1-3-7-27-11(29)13(15(22,23)24,34-10(28)9(2)14(19,20)21)33-8-5-4-6-12(17,18)16(25,26)35(30,31)32/h2-8H2,1H3,(H,27,29)(H,30,31,32)/p-1.

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

1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-oxo-3-(propylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate has a molecular weight of 558.37 g/mol, XLogP of 3.39, 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-oxo-3-(propylamino)-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyhexane-1-sulfonate is sourced from PubChem (CID 140614598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).