3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid

C10H6F3I3O5S — CID 158485798

IUPAC3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C10H6F3I3O5S/c11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16/h1-2,6H,3H2,(H,18,19,20)
InChIKeyKURFTRITORPUJC-UHFFFAOYSA-N
MW675.93 g/mol
LogP3.48
Rot. Bonds4

About 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid (PubChem CID 158485798) has the molecular formula C10H6F3I3O5S and a molecular weight of 675.93 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
PubChem CID158485798
Molecular FormulaC10H6F3I3O5S
Molecular Weight675.93 g/mol
Exact Mass675.70
IUPAC Name3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1c(I)ccc(I)c1I
InChIInChI=1S/C10H6F3I3O5S/c11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16/h1-2,6H,3H2,(H,18,19,20)
InChIKeyKURFTRITORPUJC-UHFFFAOYSA-N
XLogP3.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.93
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid (CID 158485798) is 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1c(I)ccc(I)c1I.
What is the InChIKey of 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is KURFTRITORPUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3I3O5S/c11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16/h1-2,6H,3H2,(H,18,19,20).
What are the key properties of 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 675.93 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 158485798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).