3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid

C16H15FO5S — CID 58077537

IUPAC3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid
SMILESCOc1ccc(C(CC(=O)c2ccc(F)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C16H15FO5S/c1-22-14-8-4-12(5-9-14)16(23(19,20)21)10-15(18)11-2-6-13(17)7-3-11/h2-9,16H,10H2,1H3,(H,19,20,21)
InChIKeyIKKDAKLLBPHVSX-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.04
Rot. Bonds6

About 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid

3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid (PubChem CID 58077537) has the molecular formula C16H15FO5S and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid
PubChem CID58077537
Molecular FormulaC16H15FO5S
Molecular Weight338.36 g/mol
Exact Mass338.06
IUPAC Name3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid
SMILESCOc1ccc(C(CC(=O)c2ccc(F)cc2)S(=O)(=O)O)cc1
InChIInChI=1S/C16H15FO5S/c1-22-14-8-4-12(5-9-14)16(23(19,20)21)10-15(18)11-2-6-13(17)7-3-11/h2-9,16H,10H2,1H3,(H,19,20,21)
InChIKeyIKKDAKLLBPHVSX-UHFFFAOYSA-N
XLogP3.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid (CID 58077537) is 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid is COc1ccc(C(CC(=O)c2ccc(F)cc2)S(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
The InChIKey is IKKDAKLLBPHVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO5S/c1-22-14-8-4-12(5-9-14)16(23(19,20)21)10-15(18)11-2-6-13(17)7-3-11/h2-9,16H,10H2,1H3,(H,19,20,21).
What are the key properties of 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid?
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid has a molecular weight of 338.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(4-methoxyphenyl)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 58077537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).