[3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate

C26H24F11NO8S2 — CID 87451147

IUPAC[3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C26H24F11NO8S2/c1-2-14-3-5-17(6-4-14)18(39)46-21-10-15-7-16(11-21)9-20(8-15,12-21)13-45-19(40)22(27,28)47(41,42)38-48(43,44)26(36,37)24(31,32)23(29,30)25(33,34)35/h2-6,15-16,38H,1,7-13H2
InChIKeyXFLKNQZRCWXBDT-UHFFFAOYSA-N
MW751.59 g/mol
LogP5.64
Rot. Bonds12

About [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate

[3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate (PubChem CID 87451147) has the molecular formula C26H24F11NO8S2 and a molecular weight of 751.59 g/mol. Its IUPAC name is [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate
PubChem CID87451147
Molecular FormulaC26H24F11NO8S2
Molecular Weight751.59 g/mol
Exact Mass751.08
IUPAC Name[3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C26H24F11NO8S2/c1-2-14-3-5-17(6-4-14)18(39)46-21-10-15-7-16(11-21)9-20(8-15,12-21)13-45-19(40)22(27,28)47(41,42)38-48(43,44)26(36,37)24(31,32)23(29,30)25(33,34)35/h2-6,15-16,38H,1,7-13H2
InChIKeyXFLKNQZRCWXBDT-UHFFFAOYSA-N
XLogP5.64
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate?
The IUPAC name of [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate (CID 87451147) is [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate.
What is the SMILES notation for [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate?
The canonical SMILES for [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C4)C2)C3)cc1.
What is the InChIKey of [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate?
The InChIKey is XFLKNQZRCWXBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F11NO8S2/c1-2-14-3-5-17(6-4-14)18(39)46-21-10-15-7-16(11-21)9-20(8-15,12-21)13-45-19(40)22(27,28)47(41,42)38-48(43,44)26(36,37)24(31,32)23(29,30)25(33,34)35/h2-6,15-16,38H,1,7-13H2.
What are the key properties of [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate?
[3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate has a molecular weight of 751.59 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylsulfamoyl)acetyl]oxymethyl]-1-adamantyl] 4-ethenylbenzoate is sourced from PubChem (CID 87451147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).