xanthylium perchlorate

C13H9ClO5 — CID 12535320

IUPACxanthylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2[o+]c3ccccc3cc2c1
InChIInChI=1S/C13H9O.ClHO4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1
InChIKeyNUMOZCKMSNMNGZ-UHFFFAOYSA-M
MW280.66 g/mol
LogP-0.89
Rot. Bonds

About xanthylium perchlorate

xanthylium perchlorate (PubChem CID 12535320) has the molecular formula C13H9ClO5 and a molecular weight of 280.66 g/mol. Its IUPAC name is xanthylium perchlorate.

Molecular Properties

Compound Namexanthylium perchlorate
PubChem CID12535320
Molecular FormulaC13H9ClO5
Molecular Weight280.66 g/mol
Exact Mass280.01
IUPAC Namexanthylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2[o+]c3ccccc3cc2c1
InChIInChI=1S/C13H9O.ClHO4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1
InChIKeyNUMOZCKMSNMNGZ-UHFFFAOYSA-M
XLogP-0.89
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.66
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of xanthylium perchlorate?
The IUPAC name of xanthylium perchlorate (CID 12535320) is xanthylium perchlorate.
What is the SMILES notation for xanthylium perchlorate?
The canonical SMILES for xanthylium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc2[o+]c3ccccc3cc2c1.
What is the InChIKey of xanthylium perchlorate?
The InChIKey is NUMOZCKMSNMNGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9O.ClHO4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;2-1(3,4)5/h1-9H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of xanthylium perchlorate?
xanthylium perchlorate has a molecular weight of 280.66 g/mol, XLogP of -0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for xanthylium perchlorate is sourced from PubChem (CID 12535320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).