3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate

C15H15F13N2O3S2 — CID 130366349

About 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate

3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 130366349) has the molecular formula C15H15F13N2O3S2 and a molecular weight of 582.40 g/mol. Its IUPAC name is 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate
• PubChem CID: 130366349
• Molecular Formula: C15H15F13N2O3S2
• Molecular Weight: 582.40 g/mol
• Exact Mass: 582.03
• IUPAC Name: 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate
• SMILES: C[n+]1ccn(CCCS(=O)(=O)[O-])c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H15F13N2O3S2/c1-29-5-6-30(4-2-8-35(31,32)33)9(29)34-7-3-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-6H,2-4,7-8H2,1H3
• InChIKey: PQTQEOUWWIUFGT-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 66.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.40
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate (CID 130366349) is 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate is C[n+]1ccn(CCCS(=O)(=O)[O-])c1SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate?

The InChIKey is PQTQEOUWWIUFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F13N2O3S2/c1-29-5-6-30(4-2-8-35(31,32)33)9(29)34-7-3-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h5-6H,2-4,7-8H2,1H3.

What are the key properties of 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate?

3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 582.40 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)imidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 130366349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).