3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid

C8H4FI3O5S — CID 177131684

IUPAC3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid
SMILESCC(=O)Oc1c(I)c(F)c(I)c(S(=O)(=O)O)c1I
InChIInChI=1S/C8H4FI3O5S/c1-2(13)17-7-4(10)3(9)5(11)8(6(7)12)18(14,15)16/h1H3,(H,14,15,16)
InChIKeyVSZURAAPOOTMIM-UHFFFAOYSA-N
MW611.89 g/mol
LogP2.81
Rot. Bonds2

About 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid

3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid (PubChem CID 177131684) has the molecular formula C8H4FI3O5S and a molecular weight of 611.89 g/mol. Its IUPAC name is 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid.

Molecular Properties

Compound Name3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid
PubChem CID177131684
Molecular FormulaC8H4FI3O5S
Molecular Weight611.89 g/mol
Exact Mass611.69
IUPAC Name3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid
SMILESCC(=O)Oc1c(I)c(F)c(I)c(S(=O)(=O)O)c1I
InChIInChI=1S/C8H4FI3O5S/c1-2(13)17-7-4(10)3(9)5(11)8(6(7)12)18(14,15)16/h1H3,(H,14,15,16)
InChIKeyVSZURAAPOOTMIM-UHFFFAOYSA-N
XLogP2.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.89
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid?
The IUPAC name of 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid (CID 177131684) is 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid.
What is the SMILES notation for 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid?
The canonical SMILES for 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid is CC(=O)Oc1c(I)c(F)c(I)c(S(=O)(=O)O)c1I.
What is the InChIKey of 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid?
The InChIKey is VSZURAAPOOTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4FI3O5S/c1-2(13)17-7-4(10)3(9)5(11)8(6(7)12)18(14,15)16/h1H3,(H,14,15,16).
What are the key properties of 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid?
3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid has a molecular weight of 611.89 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-5-fluoro-2,4,6-triiodobenzenesulfonic acid is sourced from PubChem (CID 177131684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).