ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate

C20H13F9O6S — CID 134998154

IUPACethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H13F9O6S/c1-2-34-16(31)13-9-8-12(10-14(13)15(30)11-6-4-3-5-7-11)35-36(32,33)20(28,29)18(23,24)17(21,22)19(25,26)27/h3-10H,2H2,1H3
InChIKeyIFJDUZVUVKNNCP-UHFFFAOYSA-N
MW552.37 g/mol
LogP5.23
Rot. Bonds9

About ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate

ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate (PubChem CID 134998154) has the molecular formula C20H13F9O6S and a molecular weight of 552.37 g/mol. Its IUPAC name is ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
PubChem CID134998154
Molecular FormulaC20H13F9O6S
Molecular Weight552.37 g/mol
Exact Mass552.03
IUPAC Nameethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H13F9O6S/c1-2-34-16(31)13-9-8-12(10-14(13)15(30)11-6-4-3-5-7-11)35-36(32,33)20(28,29)18(23,24)17(21,22)19(25,26)27/h3-10H,2H2,1H3
InChIKeyIFJDUZVUVKNNCP-UHFFFAOYSA-N
XLogP5.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The IUPAC name of ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate (CID 134998154) is ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate is CCOC(=O)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The InChIKey is IFJDUZVUVKNNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9O6S/c1-2-34-16(31)13-9-8-12(10-14(13)15(30)11-6-4-3-5-7-11)35-36(32,33)20(28,29)18(23,24)17(21,22)19(25,26)27/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate has a molecular weight of 552.37 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate is sourced from PubChem (CID 134998154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).