phenylselanyl hydrogen sulfate

C6H6O4SSe — CID 15257767

IUPACphenylselanyl hydrogen sulfate
SMILESO=S(=O)(O)O[Se]c1ccccc1
InChIInChI=1S/C6H6O4SSe/c7-11(8,9)10-12-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKeyNQRIJAZKZBYWLJ-UHFFFAOYSA-N
MW253.14 g/mol
LogP-0.25
Rot. Bonds3

About phenylselanyl hydrogen sulfate

phenylselanyl hydrogen sulfate (PubChem CID 15257767) has the molecular formula C6H6O4SSe and a molecular weight of 253.14 g/mol. Its IUPAC name is phenylselanyl hydrogen sulfate.

Molecular Properties

Compound Namephenylselanyl hydrogen sulfate
PubChem CID15257767
Molecular FormulaC6H6O4SSe
Molecular Weight253.14 g/mol
Exact Mass253.92
IUPAC Namephenylselanyl hydrogen sulfate
SMILESO=S(=O)(O)O[Se]c1ccccc1
InChIInChI=1S/C6H6O4SSe/c7-11(8,9)10-12-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKeyNQRIJAZKZBYWLJ-UHFFFAOYSA-N
XLogP-0.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenylselanyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenylselanyl hydrogen sulfate?
The IUPAC name of phenylselanyl hydrogen sulfate (CID 15257767) is phenylselanyl hydrogen sulfate.
What is the SMILES notation for phenylselanyl hydrogen sulfate?
The canonical SMILES for phenylselanyl hydrogen sulfate is O=S(=O)(O)O[Se]c1ccccc1.
What is the InChIKey of phenylselanyl hydrogen sulfate?
The InChIKey is NQRIJAZKZBYWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4SSe/c7-11(8,9)10-12-6-4-2-1-3-5-6/h1-5H,(H,7,8,9).
What are the key properties of phenylselanyl hydrogen sulfate?
phenylselanyl hydrogen sulfate has a molecular weight of 253.14 g/mol, XLogP of -0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylselanyl hydrogen sulfate is sourced from PubChem (CID 15257767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).