disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride

C13H10F17NNa2O6S — CID 174510471

About disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride

disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride (PubChem CID 174510471) has the molecular formula C13H10F17NNa2O6S and a molecular weight of 677.24 g/mol. Its IUPAC name is disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride.

Molecular Properties

• Compound Name: disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride
• PubChem CID: 174510471
• Molecular Formula: C13H10F17NNa2O6S
• Molecular Weight: 677.24 g/mol
• Exact Mass: 676.98
• IUPAC Name: disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride
• SMILES: N[C@@H](CCC(=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)C(=O)O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C13H8F17NO6S.2Na.2H/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)37-4(32)2-1-3(31)5(33)34;;;;/h3H,1-2,31H2,(H,33,34);;;;/q;2*+1;2*-1/t3-;;;;/m0..../s1
• InChIKey: YUQNALJIDRZNAW-QVTWQEFQSA-N
• XLogP: -1.75
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.24
LogP ≤ 5	-1.75
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 disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride?

The IUPAC name of disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride (CID 174510471) is disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride.

What is the SMILES notation for disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride?

The canonical SMILES for disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride is N[C@@H](CCC(=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)C(=O)O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride?

The InChIKey is YUQNALJIDRZNAW-QVTWQEFQSA-N. The full InChI is InChI=1S/C13H8F17NO6S.2Na.2H/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)37-4(32)2-1-3(31)5(33)34;;;;/h3H,1-2,31H2,(H,33,34);;;;/q;2*+1;2*-1/t3-;;;;/m0..../s1.

What are the key properties of disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride?

disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride has a molecular weight of 677.24 g/mol, XLogP of -1.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoic acid;hydride is sourced from PubChem (CID 174510471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).