2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C23H14F6I2O7S — CID 134243210

About 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134243210) has the molecular formula C23H14F6I2O7S and a molecular weight of 802.22 g/mol. Its IUPAC name is 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 134243210
• Molecular Formula: C23H14F6I2O7S
• Molecular Weight: 802.22 g/mol
• Exact Mass: 801.85
• IUPAC Name: 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: Cc1cc(I)cc(I)c1OC(=O)c1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1
• InChI: InChI=1S/C23H14F6I2O7S/c1-11-6-16(30)9-17(31)18(11)37-19(32)14-4-2-13-8-15(5-3-12(13)7-14)20(33)38-21(22(24,25)26,23(27,28)29)10-39(34,35)36/h2-9H,10H2,1H3,(H,34,35,36)
• InChIKey: HTSXORINSRPOEV-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.22
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134243210) is 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is Cc1cc(I)cc(I)c1OC(=O)c1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1.

What is the InChIKey of 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is HTSXORINSRPOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6I2O7S/c1-11-6-16(30)9-17(31)18(11)37-19(32)14-4-2-13-8-15(5-3-12(13)7-14)20(33)38-21(22(24,25)26,23(27,28)29)10-39(34,35)36/h2-9H,10H2,1H3,(H,34,35,36).

What are the key properties of 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?

2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 802.22 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,4-diiodo-6-methylphenoxy)carbonylnaphthalene-2-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134243210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).