2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C22H20F6IO7S- — CID 140828190

About 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140828190) has the molecular formula C22H20F6IO7S- and a molecular weight of 669.35 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 140828190
• Molecular Formula: C22H20F6IO7S-
• Molecular Weight: 669.35 g/mol
• Exact Mass: 668.99
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-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(CC(C3)C1)C2
• InChI: InChI=1S/C22H21F6IO7S/c23-21(24,25)20(22(26,27)28,10-37(32,33)34)36-17(30)15-2-1-14(29)6-16(15)35-18(31)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,32,33,34)/p-1
• InChIKey: DCXFGCKCBRQIOT-UHFFFAOYSA-M
• XLogP: 4.98
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.35
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 140828190) is 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-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(CC(C3)C1)C2.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

The InChIKey is DCXFGCKCBRQIOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21F6IO7S/c23-21(24,25)20(22(26,27)28,10-37(32,33)34)36-17(30)15-2-1-14(29)6-16(15)35-18(31)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,32,33,34)/p-1.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 669.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140828190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).