disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)

C26H14F34N2Na2O12S2 — CID 20710167

About disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)

disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate) (PubChem CID 20710167) has the molecular formula C26H14F34N2Na2O12S2 and a molecular weight of 1302.45 g/mol. Its IUPAC name is disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate).

Molecular Properties

• Compound Name: disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)
• PubChem CID: 20710167
• Molecular Formula: C26H14F34N2Na2O12S2
• Molecular Weight: 1302.45 g/mol
• Exact Mass: 1301.92
• IUPAC Name: disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)
• 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-].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-].[Na+].[Na+]
• InChI: InChI=1S/2C13H8F17NO6S.2Na/c2*14-6(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;;/h2*3H,1-2,31H2,(H,33,34);;/q;;2*+1/p-2/t2*3-;;/m00../s1
• InChIKey: NWAMYUZOKJKGOP-OYIAIMIOSA-L
• XLogP: -0.62
• TPSA: 253.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1302.45
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)?

The IUPAC name of disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate) (CID 20710167) is disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate).

What is the SMILES notation for disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)?

The canonical SMILES for disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate) 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-].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-].[Na+].[Na+].

What is the InChIKey of disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)?

The InChIKey is NWAMYUZOKJKGOP-OYIAIMIOSA-L. The full InChI is InChI=1S/2C13H8F17NO6S.2Na/c2*14-6(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;;/h2*3H,1-2,31H2,(H,33,34);;/q;;2*+1/p-2/t2*3-;;/m00../s1.

What are the key properties of disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate)?

disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate) has a molecular weight of 1302.45 g/mol, XLogP of -0.62, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((2S)-2-amino-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyloxy)-5-oxopentanoate) is sourced from PubChem (CID 20710167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).