1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate

C13H9F17N2O5S — CID 91355827

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate (PubChem CID 91355827) has the molecular formula C13H9F17N2O5S and a molecular weight of 628.26 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate
• PubChem CID: 91355827
• Molecular Formula: C13H9F17N2O5S
• Molecular Weight: 628.26 g/mol
• Exact Mass: 628.00
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate
• SMILES: NC(=O)CC[C@H](N)C(=O)OS(=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)F
• InChI: InChI=1S/C13H9F17N2O5S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(35,36)37-5(34)3(31)1-2-4(32)33/h3H,1-2,31H2,(H2,32,33)/t3-/m0/s1
• InChIKey: JIHHFGFYFABRBK-VKHMYHEASA-N
• XLogP: 3.42
• TPSA: 129.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.26
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate (CID 91355827) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate is NC(=O)CC[C@H](N)C(=O)OS(=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)F.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate?

The InChIKey is JIHHFGFYFABRBK-VKHMYHEASA-N. The full InChI is InChI=1S/C13H9F17N2O5S/c14-6(15,8(18,19)10(22,23)12(26,27)28)7(16,17)9(20,21)11(24,25)13(29,30)38(35,36)37-5(34)3(31)1-2-4(32)33/h3H,1-2,31H2,(H2,32,33)/t3-/m0/s1.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate has a molecular weight of 628.26 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl (2S)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 91355827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).