1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid

C16H16F6O8S2 — CID 58363938

About 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid (PubChem CID 58363938) has the molecular formula C16H16F6O8S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
• PubChem CID: 58363938
• Molecular Formula: C16H16F6O8S2
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.02
• IUPAC Name: 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
• SMILES: CCC(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
• InChI: InChI=1S/C16H16F6O8S2/c1-3-9(2)12(23)8-13(24)10-4-6-11(7-5-10)30-32(28,29)16(21,22)14(17,18)15(19,20)31(25,26)27/h4-7,9H,3,8H2,1-2H3,(H,25,26,27)
• InChIKey: OFDPIDNZIBFVQB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 131.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid?

The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid (CID 58363938) is 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid.

What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid?

The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid is CCC(C)C(=O)CC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.

What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid?

The InChIKey is OFDPIDNZIBFVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6O8S2/c1-3-9(2)12(23)8-13(24)10-4-6-11(7-5-10)30-32(28,29)16(21,22)14(17,18)15(19,20)31(25,26)27/h4-7,9H,3,8H2,1-2H3,(H,25,26,27).

What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid?

1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid has a molecular weight of 514.42 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 58363938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).