4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid

C24H27FO9S — CID 19884763

About 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid (PubChem CID 19884763) has the molecular formula C24H27FO9S and a molecular weight of 510.54 g/mol. Its IUPAC name is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid
• PubChem CID: 19884763
• Molecular Formula: C24H27FO9S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.14
• IUPAC Name: 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid
• SMILES: CCCc1c(OCC(O)CS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O
• InChI: InChI=1S/C24H27FO9S/c1-3-4-18-21(8-6-17(14(2)26)24(18)31)34-12-16(27)13-35(32,33)22-9-5-15(11-19(22)25)20(28)7-10-23(29)30/h5-6,8-9,11,16,27,31H,3-4,7,10,12-13H2,1-2H3,(H,29,30)
• InChIKey: MJWMWZFELIIXTM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 155.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid (CID 19884763) is 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid is CCCc1c(OCC(O)CS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2F)ccc(C(C)=O)c1O.

What is the InChIKey of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid?

The InChIKey is MJWMWZFELIIXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO9S/c1-3-4-18-21(8-6-17(14(2)26)24(18)31)34-12-16(27)13-35(32,33)22-9-5-15(11-19(22)25)20(28)7-10-23(29)30/h5-6,8-9,11,16,27,31H,3-4,7,10,12-13H2,1-2H3,(H,29,30).

What are the key properties of 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid?

4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid has a molecular weight of 510.54 g/mol, XLogP of 2.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfonyl-3-fluorophenyl]-4-oxobutanoic acid is sourced from PubChem (CID 19884763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).