CID 53446480

C8H8NaO3 — CID 53446480

IUPAC—
SMILESCC(=O)OOc1ccccc1.[Na]
InChIInChI=1S/C8H8O3.Na/c1-7(9)10-11-8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyPMRDMQYTGUQYDJ-UHFFFAOYSA-N
MW175.14 g/mol
LogP1.16
Rot. Bonds2

About CID 53446480

CID 53446480 (PubChem CID 53446480) has the molecular formula C8H8NaO3 and a molecular weight of 175.14 g/mol.

Molecular Properties

Compound NameCID 53446480
PubChem CID53446480
Molecular FormulaC8H8NaO3
Molecular Weight175.14 g/mol
Exact Mass175.04
IUPAC Name—
SMILESCC(=O)OOc1ccccc1.[Na]
InChIInChI=1S/C8H8O3.Na/c1-7(9)10-11-8-5-3-2-4-6-8;/h2-6H,1H3;
InChIKeyPMRDMQYTGUQYDJ-UHFFFAOYSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 53446480?
The IUPAC name of CID 53446480 (CID 53446480) is not available.
What is the SMILES notation for CID 53446480?
The canonical SMILES for CID 53446480 is CC(=O)OOc1ccccc1.[Na].
What is the InChIKey of CID 53446480?
The InChIKey is PMRDMQYTGUQYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.Na/c1-7(9)10-11-8-5-3-2-4-6-8;/h2-6H,1H3;.
What are the key properties of CID 53446480?
CID 53446480 has a molecular weight of 175.14 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53446480 is sourced from PubChem (CID 53446480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).