(4-iodophenyl) sulfate

C6H4IO4S- — CID 59815397

IUPAC(4-iodophenyl) sulfate
SMILESO=S(=O)([O-])Oc1ccc(I)cc1
InChIInChI=1S/C6H5IO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H,8,9,10)/p-1
InChIKeyJEJUFQIHOBGBRE-UHFFFAOYSA-M
MW299.06 g/mol
LogP1.13
Rot. Bonds2

About (4-iodophenyl) sulfate

(4-iodophenyl) sulfate (PubChem CID 59815397) has the molecular formula C6H4IO4S- and a molecular weight of 299.06 g/mol. Its IUPAC name is (4-iodophenyl) sulfate.

Molecular Properties

Compound Name(4-iodophenyl) sulfate
PubChem CID59815397
Molecular FormulaC6H4IO4S-
Molecular Weight299.06 g/mol
Exact Mass298.89
IUPAC Name(4-iodophenyl) sulfate
SMILESO=S(=O)([O-])Oc1ccc(I)cc1
InChIInChI=1S/C6H5IO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H,8,9,10)/p-1
InChIKeyJEJUFQIHOBGBRE-UHFFFAOYSA-M
XLogP1.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.06
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl) sulfate?
The IUPAC name of (4-iodophenyl) sulfate (CID 59815397) is (4-iodophenyl) sulfate.
What is the SMILES notation for (4-iodophenyl) sulfate?
The canonical SMILES for (4-iodophenyl) sulfate is O=S(=O)([O-])Oc1ccc(I)cc1.
What is the InChIKey of (4-iodophenyl) sulfate?
The InChIKey is JEJUFQIHOBGBRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5IO4S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,(H,8,9,10)/p-1.
What are the key properties of (4-iodophenyl) sulfate?
(4-iodophenyl) sulfate has a molecular weight of 299.06 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) sulfate is sourced from PubChem (CID 59815397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).