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

C21H22F3I3O7S — CID 134237573

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

3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237573) has the molecular formula C21H22F3I3O7S and a molecular weight of 856.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 134237573
• Molecular Formula: C21H22F3I3O7S
• Molecular Weight: 856.17 g/mol
• Exact Mass: 855.82
• IUPAC Name: 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)C1CCC2CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCC2C1
• InChI: InChI=1S/C21H22F3I3O7S/c22-21(23,24)17(9-35(30,31)32)33-19(28)12-3-1-11-6-13(4-2-10(11)5-12)20(29)34-18-15(26)7-14(25)8-16(18)27/h7-8,10-13,17H,1-6,9H2,(H,30,31,32)
• InChIKey: VPKBSEOHBUOIJH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.17
LogP ≤ 5	5.60
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-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (CID 134237573) is 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

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

The canonical SMILES for 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)C1CCC2CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CCC2C1.

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

The InChIKey is VPKBSEOHBUOIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3I3O7S/c22-21(23,24)17(9-35(30,31)32)33-19(28)12-3-1-11-6-13(4-2-10(11)5-12)20(29)34-18-15(26)7-14(25)8-16(18)27/h7-8,10-13,17H,1-6,9H2,(H,30,31,32).

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

3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 856.17 g/mol, XLogP of 5.60, 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-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).