SA-PFSM n=4

C₇H₈F₉NO₅S₂ — CID 139596628

About SA-PFSM n=4

SA-PFSM n=4 (PubChem CID 139596628) has the molecular formula C₇H₈F₉NO₅S₂ and a molecular weight of 421.26 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: SA-PFSM n=4
• PubChem CID: 139596628
• Molecular Formula: C₇H₈F₉NO₅S₂
• Molecular Weight: 421.26 g/mol
• Exact Mass: 420.97
• IUPAC Name: 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C7H8F9NO5S2/c8-4(9,6(12,13)14)5(10,11)7(15,16)24(21,22)17-2-1-3-23(18,19)20/h17H,1-3H2,(H,18,19,20)
• InChIKey: PNGHFDKTDSVOEV-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 100.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.26
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of SA-PFSM n=4?

The IUPAC name of SA-PFSM n=4 (CID 139596628) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propane-1-sulfonic acid.

What is the SMILES notation for SA-PFSM n=4?

The canonical SMILES for SA-PFSM n=4 is O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of SA-PFSM n=4?

The InChIKey is PNGHFDKTDSVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F9NO5S2/c8-4(9,6(12,13)14)5(10,11)7(15,16)24(21,22)17-2-1-3-23(18,19)20/h17H,1-3H2,(H,18,19,20).

What are the key properties of SA-PFSM n=4?

SA-PFSM n=4 has a molecular weight of 421.26 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for SA-PFSM n=4 is sourced from PubChem (CID 139596628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139596628 — identifiers, structure, computed properties (public domain)

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