2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate

C21H23F9O13S4 — CID 118638165

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H23F9O13S4/c1-5-17(2,3)15(32)42-11-10-41-14(31)12-6-8-13(9-7-12)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)16(44(4,33)34)46(37,38)21(28,29)30/h6-9,16H,5,10-11H2,1-4H3
InChIKeyJVKZZYCNVDRJIH-UHFFFAOYSA-N
MW782.65 g/mol
LogP3.03
Rot. Bonds15

About 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate

2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate (PubChem CID 118638165) has the molecular formula C21H23F9O13S4 and a molecular weight of 782.65 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate
PubChem CID118638165
Molecular FormulaC21H23F9O13S4
Molecular Weight782.65 g/mol
Exact Mass781.99
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H23F9O13S4/c1-5-17(2,3)15(32)42-11-10-41-14(31)12-6-8-13(9-7-12)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)16(44(4,33)34)46(37,38)21(28,29)30/h6-9,16H,5,10-11H2,1-4H3
InChIKeyJVKZZYCNVDRJIH-UHFFFAOYSA-N
XLogP3.03
TPSA198.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.65
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate (CID 118638165) is 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate is CCC(C)(C)C(=O)OCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate?
The InChIKey is JVKZZYCNVDRJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F9O13S4/c1-5-17(2,3)15(32)42-11-10-41-14(31)12-6-8-13(9-7-12)43-47(39,40)20(26,27)18(22,23)19(24,25)45(35,36)16(44(4,33)34)46(37,38)21(28,29)30/h6-9,16H,5,10-11H2,1-4H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate?
2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate has a molecular weight of 782.65 g/mol, XLogP of 3.03, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 4-[1,1,2,2,3,3-hexafluoro-3-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylpropyl]sulfonyloxybenzoate is sourced from PubChem (CID 118638165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).