1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid

C19H23F7O7S — CID 170545452

About 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid

1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid (PubChem CID 170545452) has the molecular formula C19H23F7O7S and a molecular weight of 528.44 g/mol. Its IUPAC name is 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
• PubChem CID: 170545452
• Molecular Formula: C19H23F7O7S
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.11
• IUPAC Name: 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
• SMILES: O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2
• InChI: InChI=1S/C19H23F7O7S/c20-13(19(25,26)34(28,29)30)1-2-31-14(27)15-5-10-3-11(6-15)18(12(4-10)7-15)32-8-16(21,22)17(23,24)9-33-18/h10-13H,1-9H2,(H,28,29,30)
• InChIKey: GYPPGNZBBVCGKH-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?

The IUPAC name of 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid (CID 170545452) is 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid.

What is the SMILES notation for 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?

The canonical SMILES for 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid is O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C12CC3CC(C1)C1(OCC(F)(F)C(F)(F)CO1)C(C3)C2.

What is the InChIKey of 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?

The InChIKey is GYPPGNZBBVCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F7O7S/c20-13(19(25,26)34(28,29)30)1-2-31-14(27)15-5-10-3-11(6-15)18(12(4-10)7-15)32-8-16(21,22)17(23,24)9-33-18/h10-13H,1-9H2,(H,28,29,30).

What are the key properties of 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid?

1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid has a molecular weight of 528.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid is sourced from PubChem (CID 170545452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).