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

C21H16F9NO12S4 — CID 58364002

IUPAC2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESC=Cc1ccc(OS(=O)(=O)CCOC(=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/c1-2-13-3-7-15(8-4-13)42-44(33,34)12-11-41-17(32)14-5-9-16(10-6-14)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)31-46(37,38)21(28,29)30/h2-10,31H,1,11-12H2
InChIKeyHTXNBHPXRHGQAM-UHFFFAOYSA-N
MW773.60 g/mol
LogP3.19
Rot. Bonds15

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

2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 58364002) has the molecular formula C21H16F9NO12S4 and a molecular weight of 773.60 g/mol. Its IUPAC name is 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
PubChem CID58364002
Molecular FormulaC21H16F9NO12S4
Molecular Weight773.60 g/mol
Exact Mass772.94
IUPAC Name2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESC=Cc1ccc(OS(=O)(=O)CCOC(=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/c1-2-13-3-7-15(8-4-13)42-44(33,34)12-11-41-17(32)14-5-9-16(10-6-14)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)31-46(37,38)21(28,29)30/h2-10,31H,1,11-12H2
InChIKeyHTXNBHPXRHGQAM-UHFFFAOYSA-N
XLogP3.19
TPSA193.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.60
LogP ≤ 53.19
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 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The IUPAC name of 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 58364002) is 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.
What is the SMILES notation for 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The canonical SMILES for 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is C=Cc1ccc(OS(=O)(=O)CCOC(=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 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The InChIKey is HTXNBHPXRHGQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F9NO12S4/c1-2-13-3-7-15(8-4-13)42-44(33,34)12-11-41-17(32)14-5-9-16(10-6-14)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)31-46(37,38)21(28,29)30/h2-10,31H,1,11-12H2.
What are the key properties of 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
2-(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 3.19, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 58364002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).