3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C22H18F6IO8S- — CID 140828226

About 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140828226) has the molecular formula C22H18F6IO8S- and a molecular weight of 683.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 140828226
• Molecular Formula: C22H18F6IO8S-
• Molecular Weight: 683.34 g/mol
• Exact Mass: 682.97
• IUPAC Name: 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
• SMILES: O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2
• InChI: InChI=1S/C22H19F6IO8S/c23-21(24,25)20(22(26,27)28,9-38(33,34)35)37-17(31)14-2-1-13(29)5-15(14)36-18(32)19-6-10-3-11(7-19)16(30)12(4-10)8-19/h1-2,5,10-12H,3-4,6-9H2,(H,33,34,35)/p-1
• InChIKey: PJATYVBKTBQDHE-UHFFFAOYSA-M
• XLogP: 4.16
• TPSA: 126.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.34
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 140828226) is 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is O=C(OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c1ccc(I)cc1OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.

What is the InChIKey of 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is PJATYVBKTBQDHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19F6IO8S/c23-21(24,25)20(22(26,27)28,9-38(33,34)35)37-17(31)14-2-1-13(29)5-15(14)36-18(32)19-6-10-3-11(7-19)16(30)12(4-10)8-19/h1-2,5,10-12H,3-4,6-9H2,(H,33,34,35)/p-1.

What are the key properties of 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?

3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 683.34 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[4-iodo-2-(4-oxoadamantane-1-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140828226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).