3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid

C22H24F3I3O7S — CID 134237643

About 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237643) has the molecular formula C22H24F3I3O7S and a molecular weight of 870.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 134237643
• Molecular Formula: C22H24F3I3O7S
• Molecular Weight: 870.20 g/mol
• Exact Mass: 869.83
• IUPAC Name: 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid
• SMILES: CC(CS(=O)(=O)O)(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)F
• InChI: InChI=1S/C22H24F3I3O7S/c1-21(22(23,24)25,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(27)8-11(26)9-17(18)28/h8-9,12-15H,2-7,10H2,1H3,(H,31,32,33)
• InChIKey: JJCIEYHSUXNRHM-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.20
LogP ≤ 5	5.99
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 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid (CID 134237643) is 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid is CC(CS(=O)(=O)O)(OC(=O)C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is JJCIEYHSUXNRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3I3O7S/c1-21(22(23,24)25,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(27)8-11(26)9-17(18)28/h8-9,12-15H,2-7,10H2,1H3,(H,31,32,33).

What are the key properties of 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid?

3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 870.20 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).