12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

C26H32F9NO11S3 — CID 59482656

IUPAC12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H32F9NO11S3/c1-2-21(37)45-17-11-9-7-5-3-4-6-8-10-12-18-46-22(38)19-13-15-20(16-14-19)47-50(43,44)25(31,32)23(27,28)24(29,30)48(39,40)36-49(41,42)26(33,34)35/h2,13-16,36H,1,3-12,17-18H2
InChIKeyWAANILJVYNUNDF-UHFFFAOYSA-N
MW801.72 g/mol
LogP5.77
Rot. Bonds23

About 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 59482656) has the molecular formula C26H32F9NO11S3 and a molecular weight of 801.72 g/mol. Its IUPAC name is 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
PubChem CID59482656
Molecular FormulaC26H32F9NO11S3
Molecular Weight801.72 g/mol
Exact Mass801.10
IUPAC Name12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESC=CC(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H32F9NO11S3/c1-2-21(37)45-17-11-9-7-5-3-4-6-8-10-12-18-46-22(38)19-13-15-20(16-14-19)47-50(43,44)25(31,32)23(27,28)24(29,30)48(39,40)36-49(41,42)26(33,34)35/h2,13-16,36H,1,3-12,17-18H2
InChIKeyWAANILJVYNUNDF-UHFFFAOYSA-N
XLogP5.77
TPSA176.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.72
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The IUPAC name of 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 59482656) is 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.
What is the SMILES notation for 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The canonical SMILES for 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is C=CC(=O)OCCCCCCCCCCCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The InChIKey is WAANILJVYNUNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F9NO11S3/c1-2-21(37)45-17-11-9-7-5-3-4-6-8-10-12-18-46-22(38)19-13-15-20(16-14-19)47-50(43,44)25(31,32)23(27,28)24(29,30)48(39,40)36-49(41,42)26(33,34)35/h2,13-16,36H,1,3-12,17-18H2.
What are the key properties of 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate has a molecular weight of 801.72 g/mol, XLogP of 5.77, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-prop-2-enoyloxydodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 59482656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).