[4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid

C18H17FO5S — CID 70866366

IUPAC[4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FO5S/c1-2-24-18(21)16(13-7-9-15(19)10-8-13)17(20)14-5-3-12(4-6-14)11-25(22)23/h3-10,16H,2,11H2,1H3,(H,22,23)
InChIKeyKPJKORIXYFJJIZ-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.08
Rot. Bonds7

About [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid

[4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid (PubChem CID 70866366) has the molecular formula C18H17FO5S and a molecular weight of 364.39 g/mol. Its IUPAC name is [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
PubChem CID70866366
Molecular FormulaC18H17FO5S
Molecular Weight364.39 g/mol
Exact Mass364.08
IUPAC Name[4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid
SMILESCCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H17FO5S/c1-2-24-18(21)16(13-7-9-15(19)10-8-13)17(20)14-5-3-12(4-6-14)11-25(22)23/h3-10,16H,2,11H2,1H3,(H,22,23)
InChIKeyKPJKORIXYFJJIZ-UHFFFAOYSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid (CID 70866366) is [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid is CCOC(=O)C(C(=O)c1ccc(CS(=O)O)cc1)c1ccc(F)cc1.
What is the InChIKey of [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
The InChIKey is KPJKORIXYFJJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5S/c1-2-24-18(21)16(13-7-9-15(19)10-8-13)17(20)14-5-3-12(4-6-14)11-25(22)23/h3-10,16H,2,11H2,1H3,(H,22,23).
What are the key properties of [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid?
[4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid has a molecular weight of 364.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 70866366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).