CID 42611562

C15H8O6W — CID 42611562

IUPAC—
SMILESCO[C]C#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
InChIInChI=1S/C10H8O.5CO.W/c1-11-9-5-8-10-6-3-2-4-7-10;5*1-2;/h2-4,6-7H,1H3;;;;;;
InChIKeyROARFYCIMVRKMY-UHFFFAOYSA-N
MW468.06 g/mol
LogP1.53
Rot. Bonds1

About CID 42611562

CID 42611562 (PubChem CID 42611562) has the molecular formula C15H8O6W and a molecular weight of 468.06 g/mol.

Molecular Properties

Compound NameCID 42611562
PubChem CID42611562
Molecular FormulaC15H8O6W
Molecular Weight468.06 g/mol
Exact Mass467.98
IUPAC Name—
SMILESCO[C]C#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W]
InChIInChI=1S/C10H8O.5CO.W/c1-11-9-5-8-10-6-3-2-4-7-10;5*1-2;/h2-4,6-7H,1H3;;;;;;
InChIKeyROARFYCIMVRKMY-UHFFFAOYSA-N
XLogP1.53
TPSA108.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.06
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 42611562?
The IUPAC name of CID 42611562 (CID 42611562) is not available.
What is the SMILES notation for CID 42611562?
The canonical SMILES for CID 42611562 is CO[C]C#Cc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[W].
What is the InChIKey of CID 42611562?
The InChIKey is ROARFYCIMVRKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O.5CO.W/c1-11-9-5-8-10-6-3-2-4-7-10;5*1-2;/h2-4,6-7H,1H3;;;;;;.
What are the key properties of CID 42611562?
CID 42611562 has a molecular weight of 468.06 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 42611562 is sourced from PubChem (CID 42611562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).