4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid

C11H2F19NO4S — CID 173204832

About 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid

4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid (PubChem CID 173204832) has the molecular formula C11H2F19NO4S and a molecular weight of 605.17 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid.

Molecular Properties

• Compound Name: 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid
• PubChem CID: 173204832
• Molecular Formula: C11H2F19NO4S
• Molecular Weight: 605.17 g/mol
• Exact Mass: 604.94
• IUPAC Name: 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid
• SMILES: O=C(O)C(=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C11H2F19NO4S/c12-4(13,8(20,21)22)1(3(32)33)2(5(14,15)9(23,24)25)31-36(34,35)11(29,30)7(18,19)6(16,17)10(26,27)28/h31H,(H,32,33)
• InChIKey: ZFFMNNKTKAUXCT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.17
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid?

The IUPAC name of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid (CID 173204832) is 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid.

What is the SMILES notation for 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid?

The canonical SMILES for 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid is O=C(O)C(=C(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid?

The InChIKey is ZFFMNNKTKAUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H2F19NO4S/c12-4(13,8(20,21)22)1(3(32)33)2(5(14,15)9(23,24)25)31-36(34,35)11(29,30)7(18,19)6(16,17)10(26,27)28/h31H,(H,32,33).

What are the key properties of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid?

4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid has a molecular weight of 605.17 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,5-pentafluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-2-(1,1,2,2,2-pentafluoroethyl)pent-2-enoic acid is sourced from PubChem (CID 173204832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).