ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate

C18H25FO6S — CID 154714998

IUPACethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
SMILESCCOC(=O)C(CC(F)CCCOS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C18H25FO6S/c1-4-24-18(21)17(14(3)20)12-15(19)6-5-11-25-26(22,23)16-9-7-13(2)8-10-16/h7-10,15,17H,4-6,11-12H2,1-3H3
InChIKeyAEILWDNQOYKREP-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.98
Rot. Bonds11

About ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate

ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate (PubChem CID 154714998) has the molecular formula C18H25FO6S and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
PubChem CID154714998
Molecular FormulaC18H25FO6S
Molecular Weight388.46 g/mol
Exact Mass388.14
IUPAC Nameethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
SMILESCCOC(=O)C(CC(F)CCCOS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C18H25FO6S/c1-4-24-18(21)17(14(3)20)12-15(19)6-5-11-25-26(22,23)16-9-7-13(2)8-10-16/h7-10,15,17H,4-6,11-12H2,1-3H3
InChIKeyAEILWDNQOYKREP-UHFFFAOYSA-N
XLogP2.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate?
The IUPAC name of ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate (CID 154714998) is ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate.
What is the SMILES notation for ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate?
The canonical SMILES for ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate is CCOC(=O)C(CC(F)CCCOS(=O)(=O)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate?
The InChIKey is AEILWDNQOYKREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FO6S/c1-4-24-18(21)17(14(3)20)12-15(19)6-5-11-25-26(22,23)16-9-7-13(2)8-10-16/h7-10,15,17H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate?
ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate has a molecular weight of 388.46 g/mol, XLogP of 2.98, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate is sourced from PubChem (CID 154714998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).