1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate

C15H19F7NO7S- — CID 140614112

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate (PubChem CID 140614112) has the molecular formula C15H19F7NO7S- and a molecular weight of 490.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
• PubChem CID: 140614112
• Molecular Formula: C15H19F7NO7S-
• Molecular Weight: 490.37 g/mol
• Exact Mass: 490.08
• IUPAC Name: 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
• SMILES: C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCC(C)C)C(F)(F)F
• InChI: InChI=1S/C15H20F7NO7S/c1-8(2)7-23-11(25)13(14(18,19)20,30-10(24)9(3)4)29-6-5-12(16,17)15(21,22)31(26,27)28/h8H,3,5-7H2,1-2,4H3,(H,23,25)(H,26,27,28)/p-1
• InChIKey: LDJUFUYKQFVZAA-UHFFFAOYSA-M
• XLogP: 2.32
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.37
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate?

The IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate (CID 140614112) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate.

What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate?

The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate is C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCC(C)C)C(F)(F)F.

What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate?

The InChIKey is LDJUFUYKQFVZAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20F7NO7S/c1-8(2)7-23-11(25)13(14(18,19)20,30-10(24)9(3)4)29-6-5-12(16,17)15(21,22)31(26,27)28/h8H,3,5-7H2,1-2,4H3,(H,23,25)(H,26,27,28)/p-1.

What are the key properties of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate?

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate has a molecular weight of 490.37 g/mol, XLogP of 2.32, 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-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate is sourced from PubChem (CID 140614112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).