4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate

C36H46FO7S- — CID 177111532

About 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate

4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 177111532) has the molecular formula C36H46FO7S- and a molecular weight of 641.82 g/mol. Its IUPAC name is 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate
• PubChem CID: 177111532
• Molecular Formula: C36H46FO7S-
• Molecular Weight: 641.82 g/mol
• Exact Mass: 641.30
• IUPAC Name: 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OCC12CC3CC(C1)C(OC(=O)c1ccc(F)c(OC4(C(C)C)CCCC4)c1)C(C3)C2
• InChI: InChI=1S/C36H47FO7S/c1-21(2)28-16-30(23(5)12-32(28)45(39,40)41)42-20-35-17-24-13-26(18-35)33(27(14-24)19-35)43-34(38)25-8-9-29(37)31(15-25)44-36(22(3)4)10-6-7-11-36/h8-9,12,15-16,21-22,24,26-27,33H,6-7,10-11,13-14,17-20H2,1-5H3,(H,39,40,41)/p-1
• InChIKey: GWLXFEDWUVGVAD-UHFFFAOYSA-M
• XLogP: 7.94
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.82
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate?

The IUPAC name of 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate (CID 177111532) is 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate.

What is the SMILES notation for 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate?

The canonical SMILES for 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OCC12CC3CC(C1)C(OC(=O)c1ccc(F)c(OC4(C(C)C)CCCC4)c1)C(C3)C2.

What is the InChIKey of 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate?

The InChIKey is GWLXFEDWUVGVAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H47FO7S/c1-21(2)28-16-30(23(5)12-32(28)45(39,40)41)42-20-35-17-24-13-26(18-35)33(27(14-24)19-35)43-34(38)25-8-9-29(37)31(15-25)44-36(22(3)4)10-6-7-11-36/h8-9,12,15-16,21-22,24,26-27,33H,6-7,10-11,13-14,17-20H2,1-5H3,(H,39,40,41)/p-1.

What are the key properties of 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate?

4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 641.82 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-fluoro-3-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-1-adamantyl]methoxy]-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 177111532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).