2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid

C11H4F19NO4S — CID 163324089

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid (PubChem CID 163324089) has the molecular formula C11H4F19NO4S and a molecular weight of 607.18 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid.

Molecular Properties

• Compound Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid
• PubChem CID: 163324089
• Molecular Formula: C11H4F19NO4S
• Molecular Weight: 607.18 g/mol
• Exact Mass: 606.96
• IUPAC Name: 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid
• SMILES: O=C(O)CNS(=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)F
• InChI: InChI=1S/C11H4F19NO4S/c12-3(13,4(14,15)6(18,19)8(22,23)10(26,27)28)5(16,17)7(20,21)9(24,25)11(29,30)36(34,35)31-1-2(32)33/h31H,1H2,(H,32,33)
• InChIKey: LHXUBUQWDJGYLZ-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.18
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid?

The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid (CID 163324089) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid.

What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid?

The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid is O=C(O)CNS(=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)F.

What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid?

The InChIKey is LHXUBUQWDJGYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F19NO4S/c12-3(13,4(14,15)6(18,19)8(22,23)10(26,27)28)5(16,17)7(20,21)9(24,25)11(29,30)36(34,35)31-1-2(32)33/h31H,1H2,(H,32,33).

What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid?

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid has a molecular weight of 607.18 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononylsulfonylamino)acetic acid is sourced from PubChem (CID 163324089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).