1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

C21H16F9NO12S4 — CID 87451230

IUPAC1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESC=Cc1ccc(OS(=O)(=O)C(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H16F9NO12S4/c1-3-13-4-8-15(9-5-13)42-44(33,34)12(2)41-17(32)14-6-10-16(11-7-14)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)31-46(37,38)21(28,29)30/h3-12,31H,1H2,2H3
InChIKeyWJXCQQZTQYWEBG-UHFFFAOYSA-N
MW773.60 g/mol
LogP3.54
Rot. Bonds14

About 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate

1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 87451230) has the molecular formula C21H16F9NO12S4 and a molecular weight of 773.60 g/mol. Its IUPAC name is 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
PubChem CID87451230
Molecular FormulaC21H16F9NO12S4
Molecular Weight773.60 g/mol
Exact Mass772.94
IUPAC Name1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESC=Cc1ccc(OS(=O)(=O)C(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H16F9NO12S4/c1-3-13-4-8-15(9-5-13)42-44(33,34)12(2)41-17(32)14-6-10-16(11-7-14)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)31-46(37,38)21(28,29)30/h3-12,31H,1H2,2H3
InChIKeyWJXCQQZTQYWEBG-UHFFFAOYSA-N
XLogP3.54
TPSA193.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The IUPAC name of 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 87451230) is 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.
What is the SMILES notation for 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The canonical SMILES for 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is C=Cc1ccc(OS(=O)(=O)C(C)OC(=O)c2ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The InChIKey is WJXCQQZTQYWEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F9NO12S4/c1-3-13-4-8-15(9-5-13)42-44(33,34)12(2)41-17(32)14-6-10-16(11-7-14)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)31-46(37,38)21(28,29)30/h3-12,31H,1H2,2H3.
What are the key properties of 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate has a molecular weight of 773.60 g/mol, XLogP of 3.54, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 87451230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).