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

C17H10F3I3O7S — CID 134237553

IUPAC3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C17H10F3I3O7S/c18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23/h1-6,13H,7H2,(H,26,27,28)
InChIKeyDTBZBBAOZGZTOB-UHFFFAOYSA-N
MW796.03 g/mol
LogP4.70
Rot. Bonds6

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

3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (PubChem CID 134237553) has the molecular formula C17H10F3I3O7S and a molecular weight of 796.03 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
PubChem CID134237553
Molecular FormulaC17H10F3I3O7S
Molecular Weight796.03 g/mol
Exact Mass795.72
IUPAC Name3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C17H10F3I3O7S/c18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23/h1-6,13H,7H2,(H,26,27,28)
InChIKeyDTBZBBAOZGZTOB-UHFFFAOYSA-N
XLogP4.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.03
LogP ≤ 54.70
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-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (CID 134237553) is 3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
The InChIKey is DTBZBBAOZGZTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3I3O7S/c18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23/h1-6,13H,7H2,(H,26,27,28).
What are the key properties of 3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid has a molecular weight of 796.03 g/mol, XLogP of 4.70, 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-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).