[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate

C12H6F17NO4S — CID 87579499

About [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate

[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate (PubChem CID 87579499) has the molecular formula C12H6F17NO4S and a molecular weight of 583.22 g/mol. Its IUPAC name is [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate
• PubChem CID: 87579499
• Molecular Formula: C12H6F17NO4S
• Molecular Weight: 583.22 g/mol
• Exact Mass: 582.97
• IUPAC Name: [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(F)(F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C12H6F17NO4S/c1-3(2)4(31)34-11(26,27)10(24,25)30-35(32,33)12(28,29)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)23/h30H,1H2,2H3
• InChIKey: JHDLCBGAUGWZSO-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.22
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate?

The IUPAC name of [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate (CID 87579499) is [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate.

What is the SMILES notation for [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate?

The canonical SMILES for [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C(F)(F)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate?

The InChIKey is JHDLCBGAUGWZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F17NO4S/c1-3(2)4(31)34-11(26,27)10(24,25)30-35(32,33)12(28,29)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)23/h30H,1H2,2H3.

What are the key properties of [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate?

[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate has a molecular weight of 583.22 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonylamino)ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87579499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).