2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

C24H30F3O6S- — CID 177111952

About 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate

2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (PubChem CID 177111952) has the molecular formula C24H30F3O6S- and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
• PubChem CID: 177111952
• Molecular Formula: C24H30F3O6S-
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate
• SMILES: CCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C24H31F3O6S/c1-3-22(2,23-12-15-8-16(13-23)10-17(9-15)14-23)33-20-11-18(4-5-19(20)24(25,26)27)21(28)32-6-7-34(29,30)31/h4-5,11,15-17H,3,6-10,12-14H2,1-2H3,(H,29,30,31)/p-1
• InChIKey: ZLLOPRSXVLSKOL-UHFFFAOYSA-M
• XLogP: 5.17
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?

The IUPAC name of 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate (CID 177111952) is 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate.

What is the SMILES notation for 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?

The canonical SMILES for 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is CCC(C)(Oc1cc(C(=O)OCCS(=O)(=O)[O-])ccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?

The InChIKey is ZLLOPRSXVLSKOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31F3O6S/c1-3-22(2,23-12-15-8-16(13-23)10-17(9-15)14-23)33-20-11-18(4-5-19(20)24(25,26)27)21(28)32-6-7-34(29,30)31/h4-5,11,15-17H,3,6-10,12-14H2,1-2H3,(H,29,30,31)/p-1.

What are the key properties of 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate?

2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate has a molecular weight of 503.56 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(1-adamantyl)butan-2-yloxy]-4-(trifluoromethyl)benzoyl]oxyethanesulfonate is sourced from PubChem (CID 177111952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).