2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

C15H14F18O6S2 — CID 21102766

About 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (PubChem CID 21102766) has the molecular formula C15H14F18O6S2 and a molecular weight of 696.37 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

Molecular Properties

• Compound Name: 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
• PubChem CID: 21102766
• Molecular Formula: C15H14F18O6S2
• Molecular Weight: 696.37 g/mol
• Exact Mass: 695.99
• IUPAC Name: 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
• SMILES: CC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H14F18O6S2/c1-7(39-41(36,37)5-3-9(18,19)11(22,23)13(26,27)15(31,32)33)6-38-40(34,35)4-2-8(16,17)10(20,21)12(24,25)14(28,29)30/h7H,2-6H2,1H3
• InChIKey: GZPJLALLSMIVTR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.37
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?

The IUPAC name of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate (CID 21102766) is 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate.

What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?

The canonical SMILES for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is CC(COS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?

The InChIKey is GZPJLALLSMIVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F18O6S2/c1-7(39-41(36,37)5-3-9(18,19)11(22,23)13(26,27)15(31,32)33)6-38-40(34,35)4-2-8(16,17)10(20,21)12(24,25)14(28,29)30/h7H,2-6H2,1H3.

What are the key properties of 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate?

2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate has a molecular weight of 696.37 g/mol, XLogP of 5.78, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 21102766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).