[(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate

C12H10FIO4S — CID 15357520

IUPAC[(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate
SMILESO=S(=O)(O)OI(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C12H10FIO4S/c13-10-6-8-12(9-7-10)14(18-19(15,16)17)11-4-2-1-3-5-11/h1-9H,(H,15,16,17)
InChIKeyXMMCEYLWOZBUOO-UHFFFAOYSA-N
MW396.18 g/mol
LogP3.11
Rot. Bonds4

About [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate

[(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate (PubChem CID 15357520) has the molecular formula C12H10FIO4S and a molecular weight of 396.18 g/mol. Its IUPAC name is [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate.

Molecular Properties

Compound Name[(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate
PubChem CID15357520
Molecular FormulaC12H10FIO4S
Molecular Weight396.18 g/mol
Exact Mass395.93
IUPAC Name[(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate
SMILESO=S(=O)(O)OI(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C12H10FIO4S/c13-10-6-8-12(9-7-10)14(18-19(15,16)17)11-4-2-1-3-5-11/h1-9H,(H,15,16,17)
InChIKeyXMMCEYLWOZBUOO-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate?
The IUPAC name of [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate (CID 15357520) is [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate.
What is the SMILES notation for [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate?
The canonical SMILES for [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate is O=S(=O)(O)OI(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate?
The InChIKey is XMMCEYLWOZBUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FIO4S/c13-10-6-8-12(9-7-10)14(18-19(15,16)17)11-4-2-1-3-5-11/h1-9H,(H,15,16,17).
What are the key properties of [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate?
[(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate has a molecular weight of 396.18 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)-phenyl-lambda3-iodanyl] hydrogen sulfate is sourced from PubChem (CID 15357520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).