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

C18H16F6IO7S- — CID 140828265

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

2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140828265) has the molecular formula C18H16F6IO7S- and a molecular weight of 617.28 g/mol. Its IUPAC name is 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
• PubChem CID: 140828265
• Molecular Formula: C18H16F6IO7S-
• Molecular Weight: 617.28 g/mol
• Exact Mass: 616.96
• IUPAC Name: 2-[3-(cyclohexanecarbonyloxy)-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)c(OC(=O)C2CCCCC2)c1
• InChI: InChI=1S/C18H17F6IO7S/c19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)11-6-7-12(25)13(8-11)31-14(26)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,28,29,30)/p-1
• InChIKey: VSQDNPMPOXVZBW-UHFFFAOYSA-M
• XLogP: 4.34
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.28
LogP ≤ 5	4.34
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-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?

The IUPAC name of 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 140828265) is 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

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

The canonical SMILES for 2-[3-(cyclohexanecarbonyloxy)-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)c(OC(=O)C2CCCCC2)c1.

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

The InChIKey is VSQDNPMPOXVZBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F6IO7S/c19-17(20,21)16(18(22,23)24,9-33(28,29)30)32-15(27)11-6-7-12(25)13(8-11)31-14(26)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,28,29,30)/p-1.

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

2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 617.28 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140828265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).