1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid

C25H22F16O11S — CID 126756005

About 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid

1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid (PubChem CID 126756005) has the molecular formula C25H22F16O11S and a molecular weight of 834.47 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid
• PubChem CID: 126756005
• Molecular Formula: C25H22F16O11S
• Molecular Weight: 834.47 g/mol
• Exact Mass: 834.06
• IUPAC Name: 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid
• SMILES: O=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)COC2(OC1)C1CC3CC2CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1
• InChI: InChI=1S/C25H22F16O11S/c26-18(27,22(32,33)24(36,37)38)9-49-13(42)16(6-48-14(43)20(28,29)23(34,35)25(39,40)41)7-50-19(51-8-16)11-1-10-2-12(19)5-17(3-10,4-11)52-15(44)21(30,31)53(45,46)47/h10-12H,1-9H2,(H,45,46,47)
• InChIKey: KCBWKNADKZJGLS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.47
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid (CID 126756005) is 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid is O=C(OCC(F)(F)C(F)(F)C(F)(F)F)C1(COC(=O)C(F)(F)C(F)(F)C(F)(F)F)COC2(OC1)C1CC3CC2CC(OC(=O)C(F)(F)S(=O)(=O)O)(C3)C1.

What is the InChIKey of 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?

The InChIKey is KCBWKNADKZJGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F16O11S/c26-18(27,22(32,33)24(36,37)38)9-49-13(42)16(6-48-14(43)20(28,29)23(34,35)25(39,40)41)7-50-19(51-8-16)11-1-10-2-12(19)5-17(3-10,4-11)52-15(44)21(30,31)53(45,46)47/h10-12H,1-9H2,(H,45,46,47).

What are the key properties of 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid?

1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid has a molecular weight of 834.47 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[5-(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)-5-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 126756005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).