3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid

C17H9F3I4O7S — CID 134237583

IUPAC3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc(I)cc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C17H9F3I4O7S/c18-17(19,20)13(6-32(27,28)29)30-16(26)10-3-7(21)1-2-9(10)15(25)31-14-11(23)4-8(22)5-12(14)24/h1-5,13H,6H2,(H,27,28,29)
InChIKeyJCHSBWZIMNTSTM-UHFFFAOYSA-N
MW921.93 g/mol
LogP5.30
Rot. Bonds6

About 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (PubChem CID 134237583) has the molecular formula C17H9F3I4O7S and a molecular weight of 921.93 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
PubChem CID134237583
Molecular FormulaC17H9F3I4O7S
Molecular Weight921.93 g/mol
Exact Mass921.62
IUPAC Name3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
SMILESO=C(Oc1c(I)cc(I)cc1I)c1ccc(I)cc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
InChIInChI=1S/C17H9F3I4O7S/c18-17(19,20)13(6-32(27,28)29)30-16(26)10-3-7(21)1-2-9(10)15(25)31-14-11(23)4-8(22)5-12(14)24/h1-5,13H,6H2,(H,27,28,29)
InChIKeyJCHSBWZIMNTSTM-UHFFFAOYSA-N
XLogP5.30
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.93
LogP ≤ 55.30
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-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (CID 134237583) is 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)c1ccc(I)cc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
The InChIKey is JCHSBWZIMNTSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3I4O7S/c18-17(19,20)13(6-32(27,28)29)30-16(26)10-3-7(21)1-2-9(10)15(25)31-14-11(23)4-8(22)5-12(14)24/h1-5,13H,6H2,(H,27,28,29).
What are the key properties of 3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid has a molecular weight of 921.93 g/mol, XLogP of 5.30, 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-[5-iodo-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).