3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid

C21H12F3I3O7S — CID 134237571

IUPAC3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc2c1
InChIInChI=1S/C21H12F3I3O7S/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/h1-8,17H,9H2,(H,30,31,32)
InChIKeyMANCIBAVWQUWDD-UHFFFAOYSA-N
MW846.09 g/mol
LogP5.85
Rot. Bonds6

About 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237571) has the molecular formula C21H12F3I3O7S and a molecular weight of 846.09 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
PubChem CID134237571
Molecular FormulaC21H12F3I3O7S
Molecular Weight846.09 g/mol
Exact Mass845.74
IUPAC Name3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc2c1
InChIInChI=1S/C21H12F3I3O7S/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/h1-8,17H,9H2,(H,30,31,32)
InChIKeyMANCIBAVWQUWDD-UHFFFAOYSA-N
XLogP5.85
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (CID 134237571) is 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-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)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is MANCIBAVWQUWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3I3O7S/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/h1-8,17H,9H2,(H,30,31,32).
What are the key properties of 3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 846.09 g/mol, XLogP of 5.85, 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)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).