ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate

C17H23FO6S — CID 154714999

IUPACethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCCOC(=O)C(CC(F)CCOS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C17H23FO6S/c1-4-23-17(20)16(13(3)19)11-14(18)9-10-24-25(21,22)15-7-5-12(2)6-8-15/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyZPCUDLTVJWQJBW-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.59
Rot. Bonds10

About ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate

ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate (PubChem CID 154714999) has the molecular formula C17H23FO6S and a molecular weight of 374.43 g/mol. Its IUPAC name is ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
PubChem CID154714999
Molecular FormulaC17H23FO6S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Nameethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate
SMILESCCOC(=O)C(CC(F)CCOS(=O)(=O)c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C17H23FO6S/c1-4-23-17(20)16(13(3)19)11-14(18)9-10-24-25(21,22)15-7-5-12(2)6-8-15/h5-8,14,16H,4,9-11H2,1-3H3
InChIKeyZPCUDLTVJWQJBW-UHFFFAOYSA-N
XLogP2.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate 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 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
The IUPAC name of ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate (CID 154714999) is ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate.
What is the SMILES notation for ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
The canonical SMILES for ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate is CCOC(=O)C(CC(F)CCOS(=O)(=O)c1ccc(C)cc1)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
The InChIKey is ZPCUDLTVJWQJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO6S/c1-4-23-17(20)16(13(3)19)11-14(18)9-10-24-25(21,22)15-7-5-12(2)6-8-15/h5-8,14,16H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate?
ethyl 2-acetyl-4-fluoro-6-(4-methylphenyl)sulfonyloxyhexanoate has a molecular weight of 374.43 g/mol, XLogP of 2.59, 10 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-6-(4-methylphenyl)sulfonyloxyhexanoate is sourced from PubChem (CID 154714999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).