1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid

C10H4F5I3O5S — CID 155135734

IUPAC1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C10H4F5I3O5S/c11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h1-2,8H,(H,20,21,22)
InChIKeyLANJZOIILLIVQH-UHFFFAOYSA-N
MW711.91 g/mol
LogP4.07
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid (PubChem CID 155135734) has the molecular formula C10H4F5I3O5S and a molecular weight of 711.91 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
PubChem CID155135734
Molecular FormulaC10H4F5I3O5S
Molecular Weight711.91 g/mol
Exact Mass711.68
IUPAC Name1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
InChIInChI=1S/C10H4F5I3O5S/c11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h1-2,8H,(H,20,21,22)
InChIKeyLANJZOIILLIVQH-UHFFFAOYSA-N
XLogP4.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.91
LogP ≤ 54.07
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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Related Compounds

1,1,3,3,3-pentafluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonic acid
CID 155784724
1,1,3,3,3-pentafluoro-2-[2,4,5-triiodo-3-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxypropane-1-sulfonic acid
CID 176641519
1,1,3,3,3-pentafluoro-2-(3-hydroxy-4-iodobenzoyl)oxypropane-1-sulfonic acid
CID 129070798
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876
1,1,3,3,3-pentafluoro-2-(2,3,5-trifluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070510
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
2-(2,5-diiodo-3-prop-1-en-2-ylphenoxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 170225281
2-(2-amino-5-fluorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070552
1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
CID 170225256
1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate
CID 167388229
1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
CID 170402093
2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypentanoate
CID 162771713

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid (CID 155135734) is 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is LANJZOIILLIVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5I3O5S/c11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h1-2,8H,(H,20,21,22).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 711.91 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 155135734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).