PFSMSbtD n=5

C₁₄H₂₂F₁₁N₂O₅S₂+ — CID 139594930

About PFSMSbtD n=5

PFSMSbtD n=5 (PubChem CID 139594930) has the molecular formula C₁₄H₂₂F₁₁N₂O₅S₂+ and a molecular weight of 571.45 g/mol. Its IUPAC name is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: PFSMSbtD n=5
• PubChem CID: 139594930
• Molecular Formula: C₁₄H₂₂F₁₁N₂O₅S₂+
• Molecular Weight: 571.45 g/mol
• Exact Mass: 571.08
• IUPAC Name: dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium
• SMILES: CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H21F11N2O5S2/c1-26(6-4-7-27(2,3)8-5-9-33(28,29)30)34(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-9H2,1-3H3/p+1
• InChIKey: FLZXDOGZXYXNOM-UHFFFAOYSA-O
• XLogP: 3.05
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PFSMSbtD n=5?

The IUPAC name of PFSMSbtD n=5 (CID 139594930) is dimethyl-[3-[methyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl]-(3-sulfopropyl)azanium.

What is the SMILES notation for PFSMSbtD n=5?

The canonical SMILES for PFSMSbtD n=5 is CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of PFSMSbtD n=5?

The InChIKey is FLZXDOGZXYXNOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21F11N2O5S2/c1-26(6-4-7-27(2,3)8-5-9-33(28,29)30)34(31,32)14(24,25)12(19,20)10(15,16)11(17,18)13(21,22)23/h4-9H2,1-3H3/p+1.

What are the key properties of PFSMSbtD n=5?

PFSMSbtD n=5 has a molecular weight of 571.45 g/mol, XLogP of 3.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for PFSMSbtD n=5 is sourced from PubChem (CID 139594930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139594930 — identifiers, structure, computed properties (public domain)

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