4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate

C37H40F3O7S2- — CID 177111520

About 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate

4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate (PubChem CID 177111520) has the molecular formula C37H40F3O7S2- and a molecular weight of 717.85 g/mol. Its IUPAC name is 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate
• PubChem CID: 177111520
• Molecular Formula: C37H40F3O7S2-
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.22
• IUPAC Name: 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate
• SMILES: CC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COc3ccc(S(=O)(=O)[O-])c6ccccc36)(C5)C4)ccc2SC(F)(F)F)CCCC1
• InChI: InChI=1S/C37H41F3O7S2/c1-22(2)36(13-5-6-14-36)47-30-17-24(9-11-31(30)48-37(38,39)40)34(41)46-33-25-15-23-16-26(33)20-35(18-23,19-25)21-45-29-10-12-32(49(42,43)44)28-8-4-3-7-27(28)29/h3-4,7-12,17,22-23,25-26,33H,5-6,13-16,18-21H2,1-2H3,(H,42,43,44)/p-1
• InChIKey: GLPLHLGLPNSZST-UHFFFAOYSA-M
• XLogP: 9.13
• TPSA: 101.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate?

The IUPAC name of 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate (CID 177111520) is 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate.

What is the SMILES notation for 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate?

The canonical SMILES for 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate is CC(C)C1(Oc2cc(C(=O)OC3C4CC5CC3CC(COc3ccc(S(=O)(=O)[O-])c6ccccc36)(C5)C4)ccc2SC(F)(F)F)CCCC1.

What is the InChIKey of 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate?

The InChIKey is GLPLHLGLPNSZST-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H41F3O7S2/c1-22(2)36(13-5-6-14-36)47-30-17-24(9-11-31(30)48-37(38,39)40)34(41)46-33-25-15-23-16-26(33)20-35(18-23,19-25)21-45-29-10-12-32(49(42,43)44)28-8-4-3-7-27(28)29/h3-4,7-12,17,22-23,25-26,33H,5-6,13-16,18-21H2,1-2H3,(H,42,43,44)/p-1.

What are the key properties of 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate?

4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate has a molecular weight of 717.85 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethylsulfanyl)benzoyl]oxy-1-adamantyl]methoxy]naphthalene-1-sulfonate is sourced from PubChem (CID 177111520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).