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

C23H22F9NO12S4 — CID 58571924

IUPAC2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESCCC(C)c1ccc(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/C23H22F9NO12S4/c1-3-14(2)15-4-8-17(9-5-15)44-46(35,36)13-12-43-19(34)16-6-10-18(11-7-16)45-49(41,42)22(28,29)20(24,25)21(26,27)47(37,38)33-48(39,40)23(30,31)32/h4-11,14,33H,3,12-13H2,1-2H3
InChIKeyFJRKOCIXEJTBHH-UHFFFAOYSA-N
MW803.67 g/mol
LogP4.06
Rot. Bonds16

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

2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (PubChem CID 58571924) has the molecular formula C23H22F9NO12S4 and a molecular weight of 803.67 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
PubChem CID58571924
Molecular FormulaC23H22F9NO12S4
Molecular Weight803.67 g/mol
Exact Mass802.99
IUPAC Name2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
SMILESCCC(C)c1ccc(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/C23H22F9NO12S4/c1-3-14(2)15-4-8-17(9-5-15)44-46(35,36)13-12-43-19(34)16-6-10-18(11-7-16)45-49(41,42)22(28,29)20(24,25)21(26,27)47(37,38)33-48(39,40)23(30,31)32/h4-11,14,33H,3,12-13H2,1-2H3
InChIKeyFJRKOCIXEJTBHH-UHFFFAOYSA-N
XLogP4.06
TPSA193.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.67
LogP ≤ 54.06
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-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The IUPAC name of 2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate (CID 58571924) is 2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is CCC(C)c1ccc(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-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
The InChIKey is FJRKOCIXEJTBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F9NO12S4/c1-3-14(2)15-4-8-17(9-5-15)44-46(35,36)13-12-43-19(34)16-6-10-18(11-7-16)45-49(41,42)22(28,29)20(24,25)21(26,27)47(37,38)33-48(39,40)23(30,31)32/h4-11,14,33H,3,12-13H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate?
2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate has a molecular weight of 803.67 g/mol, XLogP of 4.06, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)sulfonylethyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate is sourced from PubChem (CID 58571924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).