[5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium

C32H38FO4S+ — CID 143789307

About [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium

[5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium (PubChem CID 143789307) has the molecular formula C32H38FO4S+ and a molecular weight of 537.72 g/mol. Its IUPAC name is [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium.

Molecular Properties

• Compound Name: [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium
• PubChem CID: 143789307
• Molecular Formula: C32H38FO4S+
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.25
• IUPAC Name: [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium
• SMILES: CCOC(=O)CC(CC1CC1)c1cccc(OCc2ccc(-c3cc(C)ccc3F)c([S+](O)C(C)C)c2)c1
• InChI: InChI=1S/C32H38FO4S/c1-5-36-32(34)19-26(16-23-10-11-23)25-7-6-8-27(18-25)37-20-24-12-13-28(31(17-24)38(35)21(2)3)29-15-22(4)9-14-30(29)33/h6-9,12-15,17-18,21,23,26,35H,5,10-11,16,19-20H2,1-4H3/q+1
• InChIKey: BJUSLASUHCBHNX-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium?

The IUPAC name of [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium (CID 143789307) is [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium.

What is the SMILES notation for [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium?

The canonical SMILES for [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium is CCOC(=O)CC(CC1CC1)c1cccc(OCc2ccc(-c3cc(C)ccc3F)c([S+](O)C(C)C)c2)c1.

What is the InChIKey of [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium?

The InChIKey is BJUSLASUHCBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FO4S/c1-5-36-32(34)19-26(16-23-10-11-23)25-7-6-8-27(18-25)37-20-24-12-13-28(31(17-24)38(35)21(2)3)29-15-22(4)9-14-30(29)33/h6-9,12-15,17-18,21,23,26,35H,5,10-11,16,19-20H2,1-4H3/q+1.

What are the key properties of [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium?

[5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium has a molecular weight of 537.72 g/mol, XLogP of 8.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-(1-cyclopropyl-4-ethoxy-4-oxobutan-2-yl)phenoxy]methyl]-2-(2-fluoro-5-methylphenyl)phenyl]-hydroxy-propan-2-ylsulfanium is sourced from PubChem (CID 143789307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).