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

C13H9F9O5S — CID 10789614

IUPACethyl 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)cc1
InChIInChI=1S/C13H9F9O5S/c1-2-26-9(23)7-3-5-8(6-4-7)27-28(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3
InChIKeyNBKMVIZRRQEUBL-UHFFFAOYSA-N
MW448.26 g/mol
LogP4.00
Rot. Bonds7

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

ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate (PubChem CID 10789614) has the molecular formula C13H9F9O5S and a molecular weight of 448.26 g/mol. Its IUPAC name is ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
PubChem CID10789614
Molecular FormulaC13H9F9O5S
Molecular Weight448.26 g/mol
Exact Mass448.00
IUPAC Nameethyl 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)cc1
InChIInChI=1S/C13H9F9O5S/c1-2-26-9(23)7-3-5-8(6-4-7)27-28(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3
InChIKeyNBKMVIZRRQEUBL-UHFFFAOYSA-N
XLogP4.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The IUPAC name of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate (CID 10789614) is ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 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)cc1.
What is the InChIKey of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
The InChIKey is NBKMVIZRRQEUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F9O5S/c1-2-26-9(23)7-3-5-8(6-4-7)27-28(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate?
ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate has a molecular weight of 448.26 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate is sourced from PubChem (CID 10789614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).