2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid

C33H33FO7S — CID 91052192

About 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid (PubChem CID 91052192) has the molecular formula C33H33FO7S and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid
• PubChem CID: 91052192
• Molecular Formula: C33H33FO7S
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid
• SMILES: CCCc1c(OCCCOc2ccc(-c3ccc(F)cc3)c(O)c2CC)cccc1S(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C33H33FO7S/c1-3-9-26-28(11-7-13-30(26)42(38,39)31-12-6-5-10-27(31)33(36)37)40-20-8-21-41-29-19-18-25(32(35)24(29)4-2)22-14-16-23(34)17-15-22/h5-7,10-19,35H,3-4,8-9,20-21H2,1-2H3,(H,36,37)
• InChIKey: UIMWZMUMJSZKCY-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?

The IUPAC name of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid (CID 91052192) is 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid.

What is the SMILES notation for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?

The canonical SMILES for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid is CCCc1c(OCCCOc2ccc(-c3ccc(F)cc3)c(O)c2CC)cccc1S(=O)(=O)c1ccccc1C(=O)O.

What is the InChIKey of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?

The InChIKey is UIMWZMUMJSZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FO7S/c1-3-9-26-28(11-7-13-30(26)42(38,39)31-12-6-5-10-27(31)33(36)37)40-20-8-21-41-29-19-18-25(32(35)24(29)4-2)22-14-16-23(34)17-15-22/h5-7,10-19,35H,3-4,8-9,20-21H2,1-2H3,(H,36,37).

What are the key properties of 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid?

2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid has a molecular weight of 592.69 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2-ethyl-4-(4-fluorophenyl)-3-hydroxyphenoxy]propoxy]-2-propylphenyl]sulfonylbenzoic acid is sourced from PubChem (CID 91052192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).