[1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate

C11H3F18NO4S — CID 175011449

About [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate

[1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate (PubChem CID 175011449) has the molecular formula C11H3F18NO4S and a molecular weight of 587.18 g/mol. Its IUPAC name is [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate.

Molecular Properties

• Compound Name: [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate
• PubChem CID: 175011449
• Molecular Formula: C11H3F18NO4S
• Molecular Weight: 587.18 g/mol
• Exact Mass: 586.95
• IUPAC Name: [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate
• SMILES: C=CC(=O)OC(F)(F)C(F)(F)N(F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H3F18NO4S/c1-2-3(31)34-10(25,26)9(23,24)30(29)35(32,33)11(27,28)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)22/h2H,1H2
• InChIKey: RVQQPNKSSJSFLG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.18
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
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': 'N-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-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate?

The IUPAC name of [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate (CID 175011449) is [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate.

What is the SMILES notation for [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate?

The canonical SMILES for [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)N(F)S(=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-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate?

The InChIKey is RVQQPNKSSJSFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F18NO4S/c1-2-3(31)34-10(25,26)9(23,24)30(29)35(32,33)11(27,28)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)22/h2H,1H2.

What are the key properties of [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate?

[1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate has a molecular weight of 587.18 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,2,2-tetrafluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]ethyl] prop-2-enoate is sourced from PubChem (CID 175011449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).