2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate

C17H17F18NO4S — CID 59940532

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate (PubChem CID 59940532) has the molecular formula C17H17F18NO4S and a molecular weight of 673.36 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate
• PubChem CID: 59940532
• Molecular Formula: C17H17F18NO4S
• Molecular Weight: 673.36 g/mol
• Exact Mass: 673.06
• IUPAC Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C17H17F18NO4S/c1-4-9(2,3)8(37)40-6-5-36-41(38,39)17(34,35)16(32,33)15(30,31)14(28,29)13(26,27)12(24,25)11(22,23)10(20,21)7(18)19/h7,36H,4-6H2,1-3H3
• InChIKey: ZDMRDQRSSHJKTH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.36
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate (CID 59940532) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate?

The InChIKey is ZDMRDQRSSHJKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F18NO4S/c1-4-9(2,3)8(37)40-6-5-36-41(38,39)17(34,35)16(32,33)15(30,31)14(28,29)13(26,27)12(24,25)11(22,23)10(20,21)7(18)19/h7,36H,4-6H2,1-3H3.

What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate?

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate has a molecular weight of 673.36 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononylsulfonylamino)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59940532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).